# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6102af59-ee8f-4ac6-b9fc-fbad3550ecd8/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 Ca11(CN5)2 / P4_2/mnm (136) / materials id 4800](https://mdr.nims.go.jp/datasets/3985a212-fba1-4475-899a-d35828982c74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  60</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  66</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 C N Ca   1.0    14.3531759000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3531759000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5654641900000001 C N Ca   4  20  22Direct   0.3163242400000000  0.3163242400000000  0.0000000000000000   0.1836757600000000  0.8163242400000000  0.5000000000000000   0.8163242400000000  0.1836757600000000  0.5000000000000000   0.6836757600000001  0.6836757600000001  0.0000000000000000   0.3775750700000000  0.3775750700000000  0.0000000000000000   0.1224249300000000  0.8775750700000000  0.5000000000000000   0.8775750700000000  0.1224249300000000  0.5000000000000000   0.6224249300000000  0.6224249300000000  0.0000000000000000   0.2555221400000000  0.2555221400000000  0.0000000000000000   0.2444778600000000  0.7555221400000001  0.5000000000000000   0.7555221400000001  0.2444778600000000  0.5000000000000000   0.7444778599999999  0.7444778599999999  0.0000000000000000   0.4716023400000000  0.8104460700000000  0.0000000000000000   0.5283976600000000  0.1895539300000000  0.0000000000000000   0.3104460700000000  0.0283976600000000  0.5000000000000000   0.6895539300000000  0.9716023400000000  0.5000000000000000   0.8104460700000000  0.4716023400000000  0.0000000000000000   0.0283976600000000  0.3104460700000000  0.5000000000000000   0.9716023400000000  0.6895539300000000  0.5000000000000000   0.1895539300000000  0.5283976600000000  0.0000000000000000   0.0896515700000000  0.0896515700000000  0.0000000000000000   0.4103484300000000  0.5896515700000000  0.5000000000000000   0.9103484300000000  0.9103484300000000  0.0000000000000000   0.5896515700000000  0.4103484300000000  0.5000000000000000   0.3810827200000000  0.1073392900000000  0.0000000000000000   0.6189172800000000  0.8926607100000000  0.0000000000000000   0.6073392900000000  0.1189172800000000  0.5000000000000000   0.3926607100000000  0.8810827200000000  0.5000000000000000   0.1073392900000000  0.3810827200000000  0.0000000000000000   0.1189172800000000  0.6073392900000000  0.5000000000000000   0.8810827200000000  0.3926607100000000  0.5000000000000000   0.8926607100000000  0.6189172800000000  0.0000000000000000   0.3327448300000000  0.6672551700000000  0.0000000000000000   0.8327448300000000  0.8327448300000000  0.5000000000000000   0.1672551700000000  0.1672551700000000  0.5000000000000000   0.6672551700000000  0.3327448300000000  0.0000000000000000   0.9797654700000000  0.2044501800000000  0.0000000000000000   0.0202345300000000  0.7955498200000000  0.0000000000000000   0.7044501800000000  0.5202345300000000  0.5000000000000000   0.2955498200000000  0.4797654700000000  0.5000000000000000   0.2044501800000000  0.9797654700000000  0.0000000000000000   0.5202345300000000  0.7044501800000000  0.5000000000000000   0.4797654700000000  0.2955498200000000  0.5000000000000000   0.7955498200000000  0.0202345300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     1     1     6 0.000 0.000 0.000