# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/853f2c70-9873-48b2-98f0-a190eddc0924/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 KZr6CCl15 / Pmma (51) / materials id 570066](https://mdr.nims.go.jp/datasets/8503a4f4-6466-487d-997e-7d31399a9caf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  60</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 K Zr C Cl   1.0    18.5277334799999984    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8668275800000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7677099799999993 K Zr C Cl   4  24   4  60Direct   0.7500000000000000  0.7510726599999999  0.1692591200000000   0.7500000000000000  0.2489273400000000  0.1692591200000000   0.2500000000000000  0.7510726599999999  0.8307408800000000   0.2500000000000000  0.2489273400000000  0.8307408800000000   0.9700944200000000  0.8840813900000000  0.8453705300000001   0.8369104600000000  0.6161405400000000  0.6656416000000001   0.1630895400000000  0.3838594600000000  0.3343584000000000   0.4700944200000000  0.1159186100000000  0.1546294700000000   0.4700944200000000  0.8840813900000000  0.1546294700000000   0.0299055800000000  0.8840813900000000  0.1546294700000000   0.6137062900000000  0.0000000000000000  0.0804180400000000   0.5299055800000000  0.8840813900000000  0.8453705300000001   0.5299055800000000  0.1159186100000000  0.8453705300000001   0.0299055800000000  0.1159186100000000  0.1546294700000000   0.3369104600000000  0.3838594600000000  0.3343584000000000   0.6630895400000000  0.6161405400000000  0.6656416000000001   0.8862937100000000  0.0000000000000000  0.0804180400000000   0.7500000000000000  0.5000000000000000  0.4355201600000000   0.1630895400000000  0.6161405400000000  0.3343584000000000   0.1137062900000000  0.0000000000000000  0.9195819600000000   0.9700944200000000  0.1159186100000000  0.8453705300000001   0.6630895400000000  0.3838594600000000  0.6656416000000001   0.2500000000000000  0.5000000000000000  0.5644798400000000   0.2500000000000000  0.5000000000000000  0.1061441000000000   0.3862937100000000  0.0000000000000000  0.9195819600000000   0.3369104600000000  0.6161405400000000  0.3343584000000000   0.7500000000000000  0.5000000000000000  0.8938559000000000   0.8369104600000000  0.3838594600000000  0.6656416000000001   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0.7451975800000000  0.0000000000000000   0.9341629300000001  0.0000000000000000  0.6599762000000000   0.2500000000000000  0.0000000000000000  0.8202440500000000   0.0000000000000000  0.2548024200000000  0.0000000000000000   0.5590834099999999  0.5000000000000000  0.6648496300000000   0.6597667600000000  0.8735985800000000  0.9196959200000000   0.8451089400000000  0.3732364000000000  0.9231312100000000   0.0949573300000000  0.8715142400000000  0.7402345900000000   0.4409165900000000  0.5000000000000000  0.3351503700000000   0.8459172400000000  0.3722558800000000  0.4073652500000000   0.1540827600000000  0.6277441200000000  0.5926347500000000   0.4341629300000000  0.0000000000000000  0.3400238000000000   0.3402332400000000  0.1264014200000000  0.0803040800000000   0.5632474599999999  0.2497424500000000  0.6656535500000000   0.1548910600000000  0.3732364000000000  0.0768687900000000   0.7500000000000000  0.5000000000000000  0.1652154900000000   0.2500000000000000  0.2448159300000000  0.3402742800000000   0.8402332400000000  0.1264014200000000  0.9196959200000000   0.0632474600000000  0.7502575499999999  0.3343464500000000   0.9050426700000000  0.8715142400000000  0.2597654100000000   0.3451089400000000  0.6267636000000000  0.0768687900000000   0.0632474600000000  0.2497424500000000  0.3343464500000000   0.2500000000000000  0.5000000000000000  0.8347845100000000   0.3402332400000000  0.8735985800000000  0.0803040800000000   0.5949573300000000  0.8715142400000000  0.2597654100000000   0.2500000000000000  0.7551840700000000  0.3402742800000000   0.7500000000000000  0.0000000000000000  0.1797559500000000   0.5632474599999999  0.7502575499999999  0.6656535500000000   0.5658370699999999  0.0000000000000000  0.6599762000000000   0.3459172400000000  0.3722558800000000  0.5926347500000000   0.4050426700000000  0.1284857600000000  0.7402345900000000   0.6540827600000000  0.3722558800000000  0.4073652500000000   0.8451089400000000  0.6267636000000000  0.9231312100000000   0.0949573300000000  0.1284857600000000  0.7402345900000000   0.6597667600000000  0.1264014200000000  0.9196959200000000   0.1540827600000000  0.3722558800000000  0.5926347500000000   0.9367525400000000  0.2497424500000000  0.6656535500000000   0.6548910600000000  0.3732364000000000  0.9231312100000000   0.9409165900000001  0.5000000000000000  0.6648496300000000   0.7500000000000000  0.2448159300000000  0.6597257200000000   0.9050426700000000  0.1284857600000000  0.2597654100000000   0.1597667600000000  0.8735985800000000  0.0803040800000000   0.6540827600000000  0.6277441200000000  0.4073652500000000   0.4367525400000000  0.2497424500000000  0.3343464500000000   0.8402332400000000  0.8735985800000000  0.9196959200000000   0.1548910600000000  0.6267636000000000  0.0768687900000000   0.7500000000000000  0.7551840700000000  0.6597257200000000   0.4367525400000000  0.7502575499999999  0.3343464500000000vasp-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