# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23dd6dbc-7c08-4b60-bee9-06d2cfea22e6/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 Ca2Zr(SiO3)4 / P2_1/m (11) / materials id 560339](https://mdr.nims.go.jp/datasets/9994a627-5cfd-4ab3-84c9-74b8ade990c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ca Zr Si O   1.0     5.3297661099999996    0.0000000000000000   -0.0052121500000000     0.0000000000000000   13.6879139999999992    0.0000000000000000    -2.4092504799999999    0.0000000000000000    7.0158945199999998 Ca Zr Si O   4   2   8  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8348944200000000  0.7500000000000000  0.1869787900000000   0.1651055800000000  0.2500000000000000  0.8130212100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5664701300000000  0.3603413700000000  0.6161479500000000   0.5650477100000000  0.1376651300000000  0.1794733300000000   0.5664701300000000  0.1396586300000000  0.6161479500000000   0.4349522900000000  0.8623348700000000  0.8205266700000000   0.4335298700000000  0.8603413700000000  0.3838520500000000   0.5650477100000000  0.3623348700000000  0.1794733300000000   0.4349522900000000  0.6376651300000000  0.8205266700000000   0.4335298700000000  0.6396586300000000  0.3838520500000000   0.2083399300000000  0.9341753600000000  0.8436348900000000   0.2700577600000000  0.1330400300000000  0.6206631000000000   0.2623430000000000  0.1198101300000000  0.0429914500000000   0.4020967300000000  0.8748494200000000  0.5947109699999999   0.7841800700000000  0.0625158800000000  0.7424978099999999   0.6956013999999999  0.2500000000000000  0.6927562400000000   0.5979032700000000  0.1251505800000000  0.4052890300000000   0.3043986000000000  0.7500000000000000  0.3072437600000000   0.7299422400000000  0.6330400300000000  0.3793369000000000   0.6317925099999999  0.2500000000000000  0.1307821800000000   0.3682074900000000  0.7500000000000000  0.8692178200000000   0.5979032700000000  0.3748494200000000  0.4052890300000000   0.7376570000000000  0.8801898700000000  0.9570085500000000   0.2083399300000000  0.5658246400000000  0.8436348900000000   0.2158199300000000  0.9374841200000000  0.2575021900000000   0.7916600700000000  0.0658246400000000  0.1563651100000000   0.7841800700000000  0.4374841200000000  0.7424978099999999   0.2623430000000000  0.3801898700000000  0.0429914500000000   0.2700577600000000  0.3669599700000000  0.6206631000000000   0.4020967300000000  0.6251505800000000  0.5947109699999999   0.7299422400000000  0.8669599700000000  0.3793369000000000   0.2158199300000000  0.5625158800000001  0.2575021900000000   0.7376570000000000  0.6198101300000001  0.9570085500000000   0.7916600700000000  0.4341753600000000  0.1563651100000000vasp-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     4     1     3 0.000 0.000 0.000