# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/062fc38d-650f-4a67-8b99-bbb12b86c595/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 Li7IN2 / Cm (8) / materials id 675941](https://mdr.nims.go.jp/datasets/115d5ed8-f602-4ffd-b339-8c6ff5dbf090)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Li I N   1.0    12.5713678000000009    0.0000000000000000   -0.0564787700000000     0.0000000000000000    7.2526364799999996    0.0000000000000000    -4.1670663100000001    0.0000000000000000    5.9410454899999996 Li I N  28   4   8Direct   0.0063097500000000  0.0000000000000000  0.9873334100000000   0.2476924100000000  0.1820959300000000  0.9280343700000000   0.2476924100000000  0.8179040700000000  0.9280343700000000   0.0655977200000000  0.0000000000000000  0.5638568300000000   0.4201889300000000  0.0000000000000000  0.9199877400000001   0.2469321900000000  0.8267404600000000  0.5734490600000000   0.2469321900000000  0.1732595400000000  0.5734490600000000   0.9984520099999999  0.7856683300000000  0.7809137400000000   0.4984520100000000  0.7143316700000000  0.7809137400000000   0.2127572800000000  0.0000000000000000  0.2095265400000000   0.2881672000000000  0.5000000000000000  0.7167458700000000   0.0325084800000000  0.2443392200000000  0.2054935200000000   0.0325084800000000  0.7556607800000000  0.2054935200000000   0.3906262800000000  0.5000000000000000  0.1029615300000000   0.5063097500000000  0.5000000000000000  0.9873334100000000   0.7476924100000000  0.6820959300000000  0.9280343700000000   0.7476924100000000  0.3179040700000000  0.9280343700000000   0.5655977200000000  0.5000000000000000  0.5638568300000000   0.9201889300000000  0.5000000000000000  0.9199877400000001   0.7469321900000000  0.3267404600000000  0.5734490600000000   0.7469321900000000  0.6732595400000000  0.5734490600000000   0.4984520100000000  0.2856683300000000  0.7809137400000000   0.9984520099999999  0.2143316700000000  0.7809137400000000   0.7127572799999999  0.5000000000000000  0.2095265400000000   0.7881672000000000  0.0000000000000000  0.7167458700000000   0.5325084800000000  0.7443392200000001  0.2054935200000000   0.5325084800000000  0.2556607800000000  0.2054935200000000   0.8906262800000000  0.0000000000000000  0.1029615300000000   0.4942110100000000  0.0000000000000000  0.4994154700000000   0.2325962600000000  0.5000000000000000  0.2609471900000000   0.9942110100000000  0.5000000000000000  0.4994154700000000   0.7325962600000000  0.0000000000000000  0.2609471900000000   0.1187865000000000  0.0000000000000000  0.8748580100000000   0.3789647700000000  0.7305426400000000  0.8841324500000000   0.3789647700000000  0.2694573600000000  0.8841324500000000   0.1095101000000000  0.0000000000000000  0.3452298100000000   0.6187865000000000  0.5000000000000000  0.8748580100000000   0.8789647700000001  0.2305426400000000  0.8841324500000000   0.8789647700000001  0.7694573600000000  0.8841324500000000   0.6095101000000001  0.5000000000000000  0.3452298100000000vasp-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     3     3 0.000 0.000 0.000