# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fbc60fc-6e30-4547-8381-279b25848c1b/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 Zr6CI14 / Cmce (64) / materials id 28344](https://mdr.nims.go.jp/datasets/4df70f0c-d206-47b1-bd5b-56f60df1a4e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 C Zr I   1.0    15.7048651100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1510502099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7163664199999999 C Zr I   4  24  56Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3656706800000000  0.9022500100000000   0.0000000000000000  0.1343293200000000  0.4022500100000000   0.0000000000000000  0.8656706800000000  0.5977499900000001   0.0000000000000000  0.6343293200000000  0.0977499900000000   0.1061944000000000  0.4360298200000000  0.1094216400000000   0.3938056000000000  0.5639701800000000  0.6094216400000000   0.3938056000000000  0.4360298200000000  0.3905783600000000   0.1061944000000000  0.5639701800000000  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0.2571091100000000  0.0084770000000000   0.8743824400000000  0.2428908900000000  0.5084770000000001   0.8743824400000000  0.7571091100000000  0.4915230000000000   0.1256175600000000  0.7428908900000000  0.9915230000000000   0.3748719500000000  0.4094493200000000  0.7508736200000000   0.1251280500000000  0.5905506800000000  0.2508736200000000   0.1251280500000000  0.4094493200000000  0.7491263800000000   0.3748719500000000  0.5905506800000000  0.2491263800000000   0.6251280500000000  0.5905506800000000  0.2491263800000000   0.8748719500000000  0.4094493200000000  0.7491263800000000   0.8748719500000000  0.5905506800000000  0.2508736200000000   0.6251280500000000  0.4094493200000000  0.7508736200000000   0.6256175600000000  0.2571091100000000  0.4915230000000000   0.3743824400000000  0.2428908900000000  0.9915230000000000   0.7500000000000000  0.1525650700000000  0.7500000000000000   0.7500000000000000  0.8474349300000000  0.2500000000000000   0.2500000000000000  0.8474349300000000  0.2500000000000000   0.2500000000000000  0.1525650700000000  0.7500000000000000   0.5000000000000000  0.3454466800000000  0.2336213900000000   0.5000000000000000  0.1545533200000000  0.7336213899999999   0.5000000000000000  0.8454466800000000  0.2663786100000000   0.5000000000000000  0.6545533200000000  0.7663786100000000   0.2474489400000000  0.0000000000000000  0.0000000000000000   0.2525510600000000  0.0000000000000000  0.5000000000000000   0.7525510600000000  0.0000000000000000  0.0000000000000000   0.7474489400000000  0.0000000000000000  0.5000000000000000   0.6256175600000000  0.7428908900000000  0.5084770000000001   0.3743824400000000  0.7571091100000000  0.0084770000000000   0.6256175600000000  0.7571091100000000  0.0084770000000000   0.3743824400000000  0.7428908900000000  0.5084770000000001   0.3743824400000000  0.2571091100000000  0.4915230000000000   0.6256175600000000  0.2428908900000000  0.9915230000000000   0.8748719500000000  0.9094493200000000  0.7508736200000000   0.6251280500000000  0.0905506800000000  0.2508736200000000   0.6251280500000000  0.9094493200000000  0.7491263800000000   0.8748719500000000  0.0905506800000000  0.2491263800000000   0.1251280500000000  0.0905506800000000  0.2491263800000000   0.3748719500000000  0.9094493200000000  0.7491263800000000   0.3748719500000000  0.0905506800000000  0.2508736200000000   0.1251280500000000  0.9094493200000000  0.7508736200000000vasp-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     1     2 0.000 0.000 0.000