# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/774adc07-f657-44a6-958d-b3bfaa0ffaef/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 Sr3CrN4 / Pbca (61) / materials id 7214](https://mdr.nims.go.jp/datasets/749323fa-3b4e-41b8-bea3-fcb1be455cb4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 N Cr Sr   1.0     9.4794014299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1616056100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1139921899999994 N Cr Sr  32   8  24Direct   0.7848610000000000  0.3269507300000000  0.2318164000000000   0.2848610000000000  0.1730492700000000  0.7681836000000000   0.7151390000000000  0.6730492699999999  0.7318164000000000   0.2151390000000000  0.8269507300000000  0.2681836000000000   0.2151390000000000  0.6730492699999999  0.7681836000000000   0.7151390000000000  0.8269507300000000  0.2318164000000000   0.2848610000000000  0.3269507300000000  0.2681836000000000   0.7848610000000000  0.1730492700000000  0.7318164000000000   0.8117423900000000  0.0323574000000000  0.4976768500000000   0.3117423900000000  0.4676426000000000  0.5023231500000001   0.6882576100000000  0.9676426000000000  0.9976768499999999   0.1882576100000000  0.5323574000000000  0.0023231500000000   0.1882576100000000  0.9676426000000000  0.5023231500000001   0.6882576100000000  0.5323574000000000  0.4976768500000000   0.3117423900000000  0.0323574000000000  0.0023231500000000   0.6199636100000000  0.2793301800000000  0.0008899700000000   0.5664594800000000  0.4896568900000000  0.1533558100000000   0.0664594800000000  0.0103431100000000  0.8466441900000000   0.9335405200000000  0.5103431100000000  0.6533558100000000   0.4335405200000000  0.9896568900000000  0.3466441900000000   0.4335405200000000  0.5103431100000000  0.8466441900000000   0.9335405200000000  0.9896568900000000  0.1533558100000000   0.0664594800000000  0.4896568900000000  0.3466441900000000   0.5664594800000000  0.0103431100000000  0.6533558100000000   0.6199636100000000  0.2206698200000000  0.5008899700000000   0.1199636100000000  0.2793301800000000  0.4991100300000000   0.8800363900000000  0.7793301800000000  0.0008899700000000   0.3800363900000000  0.7206698200000000  0.9991100300000000   0.3800363900000000  0.7793301800000000  0.4991100300000000   0.8800363900000000  0.7206698200000000  0.5008899700000000   0.1199636100000000  0.2206698200000000  0.9991100300000000   0.8117423900000000  0.4676426000000000  0.9976768499999999   0.6946416700000000  0.3888017300000000  0.0983109700000000   0.1946416700000000  0.1111982700000000  0.9016890300000000   0.8053583300000000  0.6111982700000000  0.5983109700000000   0.3053583300000000  0.8888017300000000  0.4016890300000000   0.3053583300000000  0.6111982700000000  0.9016890300000000   0.8053583300000000  0.8888017300000000  0.0983109700000000   0.1946416700000000  0.3888017300000000  0.4016890300000000   0.6946416700000000  0.1111982700000000  0.5983109700000000   0.5282564500000000  0.3938062300000000  0.3714392800000000   0.1965490600000000  0.3865879600000000  0.7177582100000000   0.8034509400000001  0.8865879600000000  0.7822417900000000   0.3034509400000000  0.6134120400000000  0.2177582100000000   0.3034509400000000  0.8865879600000000  0.7177582100000000   0.8034509400000001  0.6134120400000000  0.2822417900000000   0.1965490600000000  0.1134120400000000  0.2177582100000000   0.6965490599999999  0.3865879600000000  0.7822417900000000   0.6965490599999999  0.1134120400000000  0.2822417900000000   0.0282564500000000  0.1061937700000000  0.6285607200000001   0.9717435500000000  0.6061937700000000  0.8714392800000000   0.4717435500000000  0.8938062300000000  0.1285607200000000   0.4717435500000000  0.6061937700000000  0.6285607200000001   0.9717435500000000  0.8938062300000000  0.3714392800000000   0.0282564500000000  0.3938062300000000  0.1285607200000000   0.5282564500000000  0.1061937700000000  0.8714392800000000   0.8714809299999999  0.3551743400000000  0.4735158700000000   0.3714809300000000  0.1448256600000000  0.5264841300000001   0.6285190700000001  0.6448256600000000  0.9735158699999999   0.1285190700000000  0.8551743400000000  0.0264841300000000   0.1285190700000000  0.6448256600000000  0.5264841300000001   0.6285190700000001  0.8551743400000000  0.4735158700000000   0.3714809300000000  0.3551743400000000  0.0264841300000000   0.8714809299999999  0.1448256600000000  0.9735158699999999vasp-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     2 0.000 0.000 0.000