# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c69ed26-ced5-4891-a8c5-7ac7ebe3e735/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 SrLi2CrN3 / Pbca (61) / materials id 629430](https://mdr.nims.go.jp/datasets/4ee6ccb7-645e-4dde-b10f-7b888ee8417b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  48</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 Sr Li Cr N   1.0     7.2803524399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4243316900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0445252899999993 Sr Li Cr N   8  16   8  24Direct   0.9157061000000000  0.0836081100000000  0.6915147600000000   0.0842939000000000  0.9163918900000000  0.3084852400000000   0.5842939000000000  0.9163918900000000  0.1915147600000000   0.4157061000000000  0.4163918900000000  0.3084852400000000   0.9157061000000000  0.4163918900000000  0.1915147600000000   0.4157061000000000  0.0836081100000000  0.8084852400000000   0.0842939000000000  0.5836081100000000  0.8084852400000000   0.5842939000000000  0.5836081100000000  0.6915147600000000   0.2903804300000000  0.6832488999999999  0.1228690100000000   0.0944922300000000  0.2801951000000000  0.8851675000000000   0.5944922300000000  0.2198049000000000  0.1148325000000000   0.7096195700000000  0.3167511000000000  0.8771309899999999   0.4055077700000000  0.7801951000000000  0.8851675000000000   0.7903804300000000  0.8167511000000001  0.8771309899999999   0.2096195700000000  0.3167511000000000  0.6228690100000001   0.9055077700000000  0.7801951000000000  0.6148325000000000   0.9055077700000000  0.7198049000000000  0.1148325000000000   0.0944922300000000  0.2198049000000000  0.3851675000000000   0.4055077700000000  0.7198049000000000  0.3851675000000000   0.2903804300000000  0.8167511000000001  0.6228690100000001   0.7903804300000000  0.6832488999999999  0.3771309900000000   0.5944922300000000  0.2801951000000000  0.6148325000000000   0.2096195700000000  0.1832489000000000  0.1228690100000000   0.7096195700000000  0.1832489000000000  0.3771309900000000   0.6047885900000001  0.5823887000000000  0.0473385900000000   0.1047885900000000  0.5823887000000000  0.4526614100000000   0.8952114100000000  0.4176113000000000  0.5473385900000001   0.3952114100000000  0.4176113000000000  0.9526614100000000   0.1047885900000000  0.9176113000000000  0.9526614100000000   0.6047885900000001  0.9176113000000000  0.5473385900000001   0.8952114100000000  0.0823887000000000  0.0473385900000000   0.3952114100000000  0.0823887000000000  0.4526614100000000   0.6035241200000000  0.0957362200000000  0.5674907499999999   0.9267344100000000  0.3443383700000000  0.7165577599999999   0.7909801800000000  0.6273350100000000  0.9484488700000000   0.1035241200000000  0.4042637800000000  0.4325092500000000   0.5732655900000000  0.8443383700000000  0.7165577599999999   0.3964758800000000  0.5957362200000000  0.9325092500000000   0.7090198200000000  0.1273350100000000  0.9484488700000000   0.9267344100000000  0.1556616300000000  0.2165577600000000   0.2909801800000000  0.8726649900000000  0.0515511300000000   0.2090198200000000  0.3726649900000000  0.0515511300000000   0.0732655900000000  0.6556616300000000  0.2834422400000000   0.4267344100000000  0.3443383700000000  0.7834422400000001   0.1035241200000000  0.0957362200000000  0.9325092500000000   0.5732655900000000  0.6556616300000000  0.2165577600000000   0.4267344100000000  0.1556616300000000  0.2834422400000000   0.2090198200000000  0.1273350100000000  0.5515511300000000   0.0732655900000000  0.8443383700000000  0.7834422400000001   0.6035241200000000  0.4042637800000000  0.0674907500000000   0.7909801800000000  0.8726649900000000  0.4484488700000000   0.2909801800000000  0.6273350100000000  0.5515511300000000   0.3964758800000000  0.9042637800000000  0.4325092500000000   0.8964758800000000  0.9042637800000000  0.0674907500000000   0.8964758800000000  0.5957362200000000  0.5674907499999999   0.7090198200000000  0.3726649900000000  0.4484488700000000vasp-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     3     2     2 0.000 0.000 0.000