# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/268110c7-63d3-44c3-a999-dd28d88aca86/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 Zr6CCl14 / Cmce (64) / materials id 29357](https://mdr.nims.go.jp/datasets/901bb2b2-1352-416e-9de8-196b6167149e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Cl Zr   1.0    14.0445290000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5909068400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4248283599999993 C Cl Zr   4  56  24Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2492437300000000  0.5000000000000000  0.5000000000000000   0.2507562700000000  0.5000000000000000  0.0000000000000000   0.7507562700000000  0.5000000000000000  0.5000000000000000   0.7492437300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1586673100000000  0.7631463400000000   0.0000000000000000  0.3413326900000000  0.2631463400000000   0.0000000000000000  0.6586673100000000  0.7368536600000000   0.0000000000000000  0.8413326900000000  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0.9116622700000000  0.7499656800000001   0.1240394900000000  0.0883377300000000  0.2499656800000000   0.8759605100000000  0.0883377300000000  0.2499656800000000   0.6240394899999999  0.9116622700000000  0.7499656800000001   0.6240394899999999  0.0883377300000000  0.2500343200000000   0.8759605100000000  0.9116622700000000  0.7500343200000000   0.6247330500000000  0.2427854400000000  0.9913430400000000   0.3752669500000000  0.2572145600000000  0.4913430400000000   0.3752669500000000  0.7427854400000000  0.5086569599999999   0.6247330500000000  0.7572145600000000  0.0086569600000000   0.3752669500000000  0.7572145600000000  0.0086569600000000   0.6247330500000000  0.7427854400000000  0.5086569599999999   0.6247330500000000  0.2572145600000000  0.4913430400000000   0.3752669500000000  0.2427854400000000  0.9913430400000000   0.7500000000000000  0.1515417300000000  0.7500000000000000   0.7500000000000000  0.8484582700000000  0.2500000000000000   0.0000000000000000  0.3527767000000000  0.8930554200000000   0.0000000000000000  0.1472233000000000  0.3930554200000000   0.0000000000000000  0.8527766999999999  0.6069445800000000   0.0000000000000000  0.6472233000000001  0.1069445800000000   0.1156896500000000  0.4300828200000000  0.1174631600000000   0.3843103500000000  0.5699171800000000  0.6174631600000000   0.3843103500000000  0.4300828200000000  0.3825368400000000   0.1156896500000000  0.5699171800000000  0.8825368400000000   0.8843103500000000  0.5699171800000000  0.8825368400000000   0.6156896500000000  0.4300828200000000  0.3825368400000000   0.6156896500000000  0.5699171800000000  0.6174631600000000   0.8843103500000000  0.4300828200000000  0.1174631600000000   0.5000000000000000  0.8527766999999999  0.8930554200000000   0.5000000000000000  0.6472233000000001  0.3930554200000000   0.5000000000000000  0.3527767000000000  0.6069445800000000   0.5000000000000000  0.1472233000000000  0.1069445800000000   0.6156896500000000  0.9300828200000000  0.1174631600000000   0.8843103500000000  0.0699171800000000  0.6174631600000000   0.8843103500000000  0.9300828200000000  0.3825368400000000   0.6156896500000000  0.0699171800000000  0.8825368400000000   0.3843103500000000  0.0699171800000000  0.8825368400000000   0.1156896500000000  0.9300828200000000  0.3825368400000000   0.1156896500000000  0.0699171800000000  0.6174631600000000   0.3843103500000000  0.9300828200000000  0.1174631600000000vasp-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     1     2     2 0.000 0.000 0.000