# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97c19781-e8e0-40bb-98e9-5df2f7eb6ec0/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 Ca3SiO5 / P6_3mc (186) / materials id 37657](https://mdr.nims.go.jp/datasets/27dab753-bf3c-4682-8e35-51b0e83860e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca O Si   1.0     7.1636987000000003    0.0000000000000000    0.0000000000000000    -3.5818493500000002    6.2039450599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4504958700000001 Ca O Si   6  10   2Direct   0.1509365300000000  0.8490634699999999  0.2315896000000000   0.6981269400000000  0.8490634699999999  0.2315896000000000   0.8490634699999999  0.6981269400000000  0.7315896000000000   0.1509365300000000  0.3018730600000000  0.2315896000000000   0.3018730600000000  0.1509365300000000  0.7315896000000000   0.8490634699999999  0.1509365300000000  0.7315896000000000   0.2082644300000000  0.7917355699999999  0.6652221000000000   0.0000000000000000  0.0000000000000000  0.4738406000000000   0.0000000000000000  0.0000000000000000  0.9738405999999999   0.5834711400000000  0.7917355699999999  0.6652221000000000   0.3333333300000000  0.6666666700000000  0.0711767900000000   0.2082644300000000  0.4165288600000000  0.6652221000000000   0.7917355699999999  0.5834711400000000  0.1652221000000000   0.6666666700000000  0.3333333300000000  0.5711767900000000   0.4165288600000000  0.2082644300000000  0.1652221000000000   0.7917355699999999  0.2082644300000000  0.1652221000000000   0.3333333300000000  0.6666666700000000  0.7658874800000000   0.6666666700000000  0.3333333300000000  0.2658874800000000vasp-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     4 0.000 0.000 0.000