# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/301f76e0-68fa-49bf-8011-60fb5cd0f412/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 CaAl4O7 / C2/c (15) / materials id 4867](https://mdr.nims.go.jp/datasets/1f9a5b3f-65a9-42c6-ab47-d59ae6c025d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</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 O Al Ca   1.0    12.8896884200000006    0.0000000000000000   -0.0726549300000000     0.0000000000000000    8.9091273700000002    0.0000000000000000    -1.5635162400000000    0.0000000000000000    5.2100257000000001 O Al Ca  28  16   4Direct   0.1928081300000000  0.5565361300000000  0.0743300700000000   0.8071918700000000  0.5565361300000000  0.4256699300000000   0.8071918700000000  0.4434638700000000  0.9256699300000000   0.1928081300000000  0.4434638700000000  0.5743300700000000   0.1175051700000000  0.7461332700000001  0.6447072500000000   0.8824948300000000  0.7461332700000001  0.8552927500000000   0.8824948300000000  0.2538667300000000  0.3552927500000000   0.1175051700000000  0.2538667300000000  0.1447072500000000   0.6143402200000000  0.4457836500000000  0.0710000500000000   0.3856597800000000  0.4457836500000000  0.4289999500000000   0.0000000000000000  0.5343562500000000  0.2500000000000000   0.0000000000000000  0.4656437500000000  0.7500000000000000   0.6143402200000000  0.5542163500000000  0.5710000500000000   0.3856597800000000  0.5542163500000000  0.9289999500000000   0.6928081300000000  0.0565361300000000  0.0743300700000000   0.3071918700000000  0.0565361300000000  0.4256699300000000   0.3071918700000000  0.9434638700000000  0.9256699300000000   0.6928081300000000  0.9434638700000000  0.5743300700000000   0.6175051700000000  0.2461332700000000  0.6447072500000000   0.3824948300000000  0.2461332700000000  0.8552927500000000   0.3824948300000000  0.7538667300000000  0.3552927500000000   0.6175051700000000  0.7538667300000000  0.1447072500000000   0.1143402200000000  0.9457836500000000  0.0710000500000000   0.8856597800000000  0.9457836500000000  0.4289999500000000   0.5000000000000000  0.0343562500000000  0.2500000000000000   0.5000000000000000  0.9656437500000000  0.7500000000000000   0.1143402200000000  0.0542163500000000  0.5710000500000000   0.8856597800000000  0.0542163500000000  0.9289999500000000   0.1191079500000000  0.5592718100000000  0.7341668200000000   0.8808920500000000  0.5592718100000000  0.7658331800000000   0.8808920500000000  0.4407281900000000  0.2658331800000000   0.1191079500000000  0.4407281900000000  0.2341668200000000   0.6630081800000001  0.4135511500000000  0.8060902100000000   0.3369918200000000  0.4135511500000000  0.6939097900000000   0.3369918200000000  0.5864488500000000  0.1939097900000000   0.6630081800000001  0.5864488500000000  0.3060902100000000   0.6191079500000001  0.0592718100000000  0.7341668200000000   0.3808920500000000  0.0592718100000000  0.7658331800000000   0.3808920500000000  0.9407281900000000  0.2658331800000000   0.6191079500000001  0.9407281900000000  0.2341668200000000   0.1630081800000000  0.9135511500000000  0.8060902100000000   0.8369918199999999  0.9135511500000000  0.6939097900000000   0.8369918199999999  0.0864488500000000  0.1939097900000000   0.1630081800000000  0.0864488500000000  0.3060902100000000   0.0000000000000000  0.1906771900000000  0.7500000000000000   0.0000000000000000  0.8093228100000001  0.2500000000000000   0.5000000000000000  0.6906771899999999  0.7500000000000000   0.5000000000000000  0.3093228100000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000