# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac1b56dd-a2fb-4c3b-8596-43a4fc418663/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 Al4CO4 / Cmc2_1 (36) / materials id 13703](https://mdr.nims.go.jp/datasets/851edbaf-43fa-4fd5-b49e-660536ec4efd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 O Al   1.0     5.7621495300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5507403400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1217008199999992 C O Al   4  16  16Direct   0.5000000000000000  0.3051123600000000  0.1151015400000000   0.5000000000000000  0.6948876399999999  0.6151015399999999   0.0000000000000000  0.8051123600000000  0.1151015400000000   0.0000000000000000  0.1948876400000000  0.6151015399999999   0.2445253000000000  0.0655076300000000  0.3235774100000000   0.7554746999999999  0.9344923700000000  0.8235774100000000   0.7554746999999999  0.0655076300000000  0.3235774100000000   0.2445253000000000  0.9344923700000000  0.8235774100000000   0.5000000000000000  0.9418943300000000  0.0894472600000000   0.5000000000000000  0.0581056700000000  0.5894472600000000   0.5000000000000000  0.6953838299999999  0.9447890200000000   0.5000000000000000  0.3046161700000000  0.4447890200000000   0.7445253000000001  0.5655076299999999  0.3235774100000000   0.2554747000000000  0.4344923700000000  0.8235774100000000   0.2554747000000000  0.5655076299999999  0.3235774100000000   0.7445253000000001  0.4344923700000000  0.8235774100000000   0.0000000000000000  0.4418943300000000  0.0894472600000000   0.0000000000000000  0.5581056700000000  0.5894472600000000   0.0000000000000000  0.1953838300000000  0.9447890200000000   0.0000000000000000  0.8046161700000000  0.4447890200000000   0.2710028500000000  0.1640085200000000  0.4995713600000000   0.7289971500000000  0.8359914800000000  0.9995713600000000   0.7289971500000000  0.1640085200000000  0.4995713600000000   0.2710028500000000  0.8359914800000000  0.9995713600000000   0.5000000000000000  0.1020721800000000  0.2101234700000000   0.5000000000000000  0.8979278200000000  0.7101234700000000   0.5000000000000000  0.4383688200000000  0.2894411900000000   0.5000000000000000  0.5616311800000000  0.7894411900000000   0.7710028500000000  0.6640085200000000  0.4995713600000000   0.2289971500000000  0.3359914800000000  0.9995713600000000   0.2289971500000000  0.6640085200000000  0.4995713600000000   0.7710028500000000  0.3359914800000000  0.9995713600000000   0.0000000000000000  0.6020721800000000  0.2101234700000000   0.0000000000000000  0.3979278200000000  0.7101234700000000   0.0000000000000000  0.9383688200000000  0.2894411900000000   0.0000000000000000  0.0616311800000000  0.7894411900000000vasp-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     2     2 0.000 0.000 0.000