# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1a38c21-fc3d-4623-a38a-941adfc66eaf/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 NaLa4I7N2 / Pna2_1 (33) / materials id 569580](https://mdr.nims.go.jp/datasets/1c2ca713-70b7-4a3b-acf7-88b34340fcb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  56</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 = 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 Na La I N   1.0    13.9701843799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9413882699999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9244948599999994 Na La I N   4  16  28   8Direct   0.5925787499999999  0.5500758800000001  0.7544648500000000   0.0925787500000000  0.9499241200000000  0.7544648500000000   0.9074212500000000  0.0500758800000000  0.2544648500000000   0.4074212500000000  0.4499241200000000  0.2544648500000000   0.6062204600000001  0.0900912800000000  0.8155507200000001   0.0866637900000000  0.6266837300000000  0.0747749400000000   0.4107894500000000  0.1138163000000000  0.0510717400000000   0.9107894500000000  0.3861837000000000  0.0510717400000000   0.9102338700000000  0.6233284500000000  0.8100630799999999   0.0897661300000000  0.3766715500000000  0.3100630800000000   0.4133362100000000  0.1266837300000000  0.5747749400000000   0.3937795400000000  0.9099087200000000  0.3155507200000000   0.0892105500000000  0.6138163000000000  0.5510717400000000   0.1062204600000000  0.4099087200000000  0.8155507200000001   0.5897661300000000  0.1233284500000000  0.3100630800000000   0.5892105500000000  0.8861837000000000  0.5510717400000000   0.8937795400000000  0.5900912800000000  0.3155507200000000   0.9133362100000000  0.3733162700000000  0.5747749400000000   0.4102338700000000  0.8766715500000000  0.8100630799999999   0.5866637900000000  0.8733162700000000  0.0747749400000000   0.7472526800000000  0.5803336400000000  0.5399954800000000   0.5319282400000001  0.6843424300000001  0.2907987100000000   0.4772960000000000  0.6462892400000000  0.9600047000000000   0.2472526800000000  0.9196663600000000  0.5399954800000000   0.9438170600000000  0.8276822100000000  0.6095112000000000   0.7616385999999999  0.3938985600000000  0.8228113300000000   0.7703338300000000  0.6268480500000000  0.0779457100000000   0.7527473200000000  0.0803336400000000  0.0399954800000000   0.7016733600000000  0.8129708400000000  0.8007559700000000   0.9772960000000001  0.8537107600000000  0.9600047000000000   0.0227040000000000  0.1462892400000000  0.4600047000000000   0.2383614000000000  0.6061014400000000  0.3228113300000000   0.2616386000000000  0.1061014400000000  0.8228113300000000   0.2016733600000000  0.6870291600000000  0.8007559700000000   0.0561829400000000  0.1723177900000000  0.1095112000000000   0.4680717600000000  0.3156575700000000  0.7907987100000000   0.7983266400000000  0.3129708400000000  0.3007559700000000   0.7383614000000001  0.8938985600000000  0.3228113300000000   0.9680717599999999  0.1843424300000000  0.7907987100000000   0.0319282400000000  0.8156575699999999  0.2907987100000000   0.2527473200000000  0.4196663600000000  0.0399954800000000   0.2296661700000000  0.3731519500000000  0.5779457100000001   0.5561829400000000  0.3276822100000000  0.1095112000000000   0.2703338300000000  0.8731519500000000  0.0779457100000000   0.7296661700000000  0.1268480500000000  0.5779457100000001   0.4438170600000000  0.6723177900000000  0.6095112000000000   0.2983266400000000  0.1870291600000000  0.3007559700000000   0.5227039999999998  0.3537107600000000  0.4600047000000000   0.5040694000000000  0.9951008500000000  0.6874977500000000   0.4962350600000000  0.0106454200000000  0.4383938700000000   0.5037649399999999  0.9893545800000000  0.9383938700000000   0.0037649400000000  0.5106454200000000  0.9383938700000000   0.9962350600000000  0.4893545800000000  0.4383938700000000   0.4959306000000000  0.0048991500000000  0.1874977500000000   0.0040694000000000  0.5048991500000000  0.6874977500000000   0.9959306000000000  0.4951008500000000  0.1874977500000000vasp-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     1     2     2 0.000 0.000 0.000