# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b9bda78-a1b1-4b89-bd21-49d531c72269/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 Cs3P6N11 / P4_132 (213) / materials id 16108](https://mdr.nims.go.jp/datasets/56920894-3b84-442b-8fe3-4f88cbab9f76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</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 P Cs   1.0    10.6568550000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6568550000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6568550000000002 N P Cs  44  24  12Direct   0.5550178600000000  0.5550178600000000  0.5550178600000000   0.8050178600000000  0.6949821400000000  0.3050178600000000   0.6949821400000000  0.3050178600000000  0.8050178600000000   0.3050178600000000  0.8050178600000000  0.6949821400000000   0.0550178600000000  0.9449821400000000  0.4449821400000000   0.9449821400000000  0.4449821400000000  0.0550178600000000   0.4449821400000000  0.0550178600000000  0.9449821400000000   0.1949821400000000  0.1949821400000000  0.1949821400000000   0.6250000000000000  0.3144272000000000  0.5644272000000000   0.6855728000000000  0.0644272000000000  0.8750000000000000   0.5644272000000000  0.6250000000000000  0.3144272000000000   0.9355728000000000  0.3750000000000000  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0.2025080700000000   0.4525080700000000  0.1807838500000000  0.0437942900000000   0.0474919300000000  0.8192161500000000  0.5437942900000000   0.9562057100000000  0.9525080700000000  0.3192161500000000   0.0437942900000000  0.4525080700000000  0.1807838500000000   0.8192161500000000  0.5437942900000000  0.0474919300000000   0.3192161500000000  0.9562057100000000  0.9525080700000000   0.0692161500000000  0.2025080700000000  0.2937942900000000   0.9808649500000000  0.9808649500000000  0.9808649500000000   0.2308649500000000  0.2691350500000000  0.7308649500000000   0.2691350500000000  0.7308649500000000  0.2308649500000000   0.7308649500000000  0.2308649500000000  0.2691350500000000   0.4808649500000000  0.5191350500000000  0.0191350500000000   0.5191350500000000  0.0191350500000000  0.4808649500000000   0.0191350500000000  0.4808649500000000  0.5191350500000000   0.7691350500000000  0.7691350500000000  0.7691350500000000   0.8750000000000000  0.1250000000000000  0.6250000000000000   0.1250000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.3750000000000000vasp-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