# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db78f903-cbc6-4273-867e-ca862f9f7439/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 CsSrN9 / C2/c (15) / materials id 29228](https://mdr.nims.go.jp/datasets/4a599c29-032e-4b1f-bcab-c749a9fa51c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 N Sr Cs   1.0     9.0603133800000002    0.0000000000000000   -0.0470314400000000     0.0000000000000000   10.2085457999999996    0.0000000000000000    -4.3887939500000002    0.0000000000000000    7.7571139799999997 N Sr Cs  36   4   4Direct   0.6734281700000000  0.5859793099999999  0.6500698600000000   0.3265718300000000  0.5859793099999999  0.8499301400000000   0.3265718300000000  0.4140206900000000  0.3499301400000000   0.6734281700000000  0.4140206900000000  0.1500698600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0610602100000000  0.6046380700000000  0.0491676100000000   0.9389397900000001  0.6046380700000000  0.4508323900000000   0.9389397900000001  0.3953619300000000  0.9508323900000000   0.0610602100000000  0.3953619300000000  0.5491676100000000   0.6959533099999999  0.5154426999999999  0.1015297900000000   0.3040466900000000  0.5154426999999999  0.3984702100000000   0.3040466900000000  0.4845573000000000  0.8984702100000000   0.6959533099999999  0.4845573000000000  0.6015297900000001   0.7182456400000000  0.6181400600000000  0.0537430400000000   0.2817543600000000  0.6181400600000000  0.4462569600000000   0.2817543600000000  0.3818599400000000  0.9462569600000000   0.7182456400000000  0.3818599400000000  0.5537430400000001   0.1734281700000000  0.0859793100000000  0.6500698600000000   0.8265718300000000  0.0859793100000000  0.8499301400000000   0.8265718300000000  0.9140206900000000  0.3499301400000000   0.1734281700000000  0.9140206900000000  0.1500698600000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5610602099999999  0.1046380700000000  0.0491676100000000   0.4389397900000000  0.1046380700000000  0.4508323900000000   0.4389397900000000  0.8953619300000000  0.9508323900000000   0.5610602099999999  0.8953619300000000  0.5491676100000000   0.1959533100000000  0.0154427000000000  0.1015297900000000   0.8040466900000001  0.0154427000000000  0.3984702100000000   0.8040466900000001  0.9845573000000000  0.8984702100000000   0.1959533100000000  0.9845573000000000  0.6015297900000001   0.2182456400000000  0.1181400600000000  0.0537430400000000   0.7817543600000000  0.1181400600000000  0.4462569600000000   0.7817543600000000  0.8818599400000000  0.9462569600000000   0.2182456400000000  0.8818599400000000  0.5537430400000001   0.0000000000000000  0.2386563900000000  0.7500000000000000   0.0000000000000000  0.7613436099999999  0.2500000000000000   0.5000000000000000  0.7386563900000001  0.7500000000000000   0.5000000000000000  0.2613436100000000  0.2500000000000000   0.0000000000000000  0.7926104400000000  0.7500000000000000   0.0000000000000000  0.2073895600000000  0.2500000000000000   0.5000000000000000  0.2926104400000000  0.7500000000000000   0.5000000000000000  0.7073895600000000  0.2500000000000000vasp-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