# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee431365-44a8-45ec-a2d7-2cde298449f7/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 Ca(NO3)2 / Pa-3 (205) / materials id 3142](https://mdr.nims.go.jp/datasets/decbc8e6-b7f5-429e-97ca-5ea259d787e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</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 N O Ca   1.0     7.5079466000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5079466000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5079466000000004 N O Ca   8  24   4Direct   0.3387784200000000  0.3387784200000000  0.3387784200000000   0.3387784200000000  0.1612215800000000  0.8387784200000000   0.1612215800000000  0.8387784200000000  0.3387784200000000   0.8387784200000000  0.3387784200000000  0.1612215800000000   0.6612215800000000  0.6612215800000000  0.6612215800000000   0.1612215800000000  0.6612215800000000  0.8387784200000000   0.8387784200000000  0.1612215800000000  0.6612215800000000   0.6612215800000000  0.8387784200000000  0.1612215800000000   0.7583083100000000  0.2825034200000000  0.0252793600000000   0.2174965800000000  0.9747206400000000  0.2583083100000000   0.2416916900000000  0.7825034200000001  0.4747206400000000   0.2583083100000000  0.2174965800000000  0.9747206400000000   0.2583083100000000  0.2825034200000000  0.4747206400000000   0.4747206400000000  0.2583083100000000  0.2825034200000000   0.2825034200000000  0.4747206400000000  0.2583083100000000   0.2174965800000000  0.5252793600000000  0.7583083100000000   0.9747206400000000  0.2416916900000000  0.7174965799999999   0.7174965799999999  0.9747206400000000  0.2416916900000000   0.0252793600000000  0.7416916900000000  0.7825034200000001   0.5252793600000000  0.7583083100000000  0.2174965800000000   0.7825034200000001  0.0252793600000000  0.7416916900000000   0.7583083100000000  0.2174965800000000  0.5252793600000000   0.7416916900000000  0.7825034200000001  0.0252793600000000   0.2416916900000000  0.7174965799999999  0.9747206400000000   0.7416916900000000  0.7174965799999999  0.5252793600000000   0.5252793600000000  0.7416916900000000  0.7174965799999999   0.7174965799999999  0.5252793600000000  0.7416916900000000   0.7825034200000001  0.4747206400000000  0.2416916900000000   0.0252793600000000  0.7583083100000000  0.2825034200000000   0.2825034200000000  0.0252793600000000  0.7583083100000000   0.9747206400000000  0.2583083100000000  0.2174965800000000   0.4747206400000000  0.2416916900000000  0.7825034200000001   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  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     3     3     3 0.000 0.000 0.000