# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/183057da-5511-4165-a60e-476561308927/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 SrReN3 / C2/c (15) / materials id 989623](https://mdr.nims.go.jp/datasets/abd63e17-276f-4918-a5e6-01489b87b15f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </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 = 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 Sr Re N   1.0    10.9185738899999993    0.0000000000000000    0.0531127200000000     0.0000000000000000   10.3413065799999995    0.0000000000000000    -1.8285292900000001    0.0000000000000000    5.9150583699999997 Sr Re N   8   8  24Direct   0.0000000000000000  0.6834501300000000  0.2500000000000000   0.0000000000000000  0.0904094700000000  0.2500000000000000   0.0000000000000000  0.9095905300000000  0.7500000000000000   0.0000000000000000  0.3165498700000000  0.7500000000000000   0.5000000000000000  0.1834501300000000  0.2500000000000000   0.5000000000000000  0.5904094700000000  0.2500000000000000   0.5000000000000000  0.4095905300000000  0.7500000000000000   0.5000000000000000  0.8165498700000000  0.7500000000000000   0.7900537300000000  0.4134277100000000  0.2485836700000000   0.2099462700000000  0.4134277100000000  0.2514163300000000   0.7900537300000000  0.5865722900000000  0.7485836699999999   0.2099462700000000  0.5865722900000000  0.7514163300000000   0.2900537300000000  0.9134277100000000  0.2485836700000000   0.7099462700000000  0.9134277100000000  0.2514163300000000   0.2900537300000000  0.0865722900000000  0.7485836699999999   0.7099462700000000  0.0865722900000000  0.7514163300000000   0.6220562800000000  0.6098576800000000  0.6645201100000000   0.1359377400000000  0.7348647400000000  0.6635121100000000   0.1539089200000000  0.5197263700000000  0.9935581999999999   0.1359377400000000  0.2651352600000000  0.1635121100000000   0.8640622600000000  0.2651352600000000  0.3364878900000000   0.3779437200000000  0.3901423200000000  0.3354798900000000   0.6220562800000000  0.3901423200000000  0.1645201100000000   0.1539089200000000  0.4802736300000000  0.4935582000000000   0.8460910800000000  0.5197263700000000  0.5064418000000002   0.3779437200000000  0.6098576800000000  0.8354798900000000   0.8640622600000000  0.7348647400000000  0.8364878900000000   0.8460910800000000  0.4802736300000000  0.0064418000000000   0.1220562800000000  0.1098576800000000  0.6645201100000000   0.6359377399999999  0.2348647400000000  0.6635121100000000   0.6539089200000000  0.0197263700000000  0.9935581999999999   0.6359377399999999  0.7651352600000000  0.1635121100000000   0.3640622600000000  0.7651352600000000  0.3364878900000000   0.8779437200000000  0.8901423200000000  0.3354798900000000   0.1220562800000000  0.8901423200000000  0.1645201100000000   0.6539089200000000  0.9802736300000000  0.4935582000000000   0.3460910800000000  0.0197263700000000  0.5064418000000002   0.8779437200000000  0.1098576800000000  0.8354798900000000   0.3640622600000000  0.2348647400000000  0.8364878900000000   0.3460910800000000  0.9802736300000000  0.0064418000000000vasp-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     3 0.000 0.000 0.000