# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c16314e-b085-42ef-ad12-d6928a0767ea/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 W6CCl18 / P-62c (190) / materials id 30295](https://mdr.nims.go.jp/datasets/e88abcce-9194-4b99-b0c4-6f8f83b62141)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </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 W   1.0     9.1164304900000008    0.0000000000000000    0.0000000000000000    -4.5582152400000000    7.8950603900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8170874599999998 C Cl W   2  36  12Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6973218700000000  0.1393405400000000  0.4199723000000000   0.8606594599999999  0.5579813100000000  0.4199723000000000   0.4420186900000000  0.3026781300000000  0.4199723000000000   0.3026781300000000  0.4420186900000000  0.5800277000000000   0.4420186900000000  0.3026781300000000  0.0800277000000000   0.6973218700000000  0.1393405400000000  0.0800277000000000   0.8606594599999999  0.5579813100000000  0.0800277000000000   0.1393405400000000  0.6973218700000000  0.9199723000000000   0.5579813100000000  0.8606594599999999  0.9199723000000000   0.5579813100000000  0.8606594599999999  0.5800277000000000   0.4739796200000000  0.4218389600000000  0.7500000000000000   0.9478593500000000  0.5260203800000001  0.7500000000000000   0.5781610400000000  0.0521406500000000  0.7500000000000000   0.0521406500000000  0.5781610400000000  0.2500000000000000   0.5260203800000001  0.9478593500000000  0.2500000000000000   0.4218389600000000  0.4739796200000000  0.2500000000000000   0.7215713100000001  0.8287798200000001  0.7500000000000000   0.1072085100000000  0.2784286900000000  0.7500000000000000   0.1712201800000000  0.8927914900000000  0.7500000000000000   0.8927914900000000  0.1712201800000000  0.2500000000000000   0.2784286900000000  0.1072085100000000  0.2500000000000000   0.8287798200000001  0.7215713100000001  0.2500000000000000   0.7041870600000000  0.6083798600000000  0.8941076900000000   0.9041927900000000  0.2958129400000000  0.6058923100000000   0.3916201400000000  0.0958072100000000  0.6058923100000000   0.3916201400000000  0.0958072100000000  0.8941076900000000   0.9041927900000000  0.2958129400000000  0.8941076900000000   0.0958072100000000  0.3916201400000000  0.1058923100000000   0.2958129400000000  0.9041927900000000  0.1058923100000000   0.6083798600000000  0.7041870600000000  0.1058923100000000   0.7041870600000000  0.6083798600000000  0.6058923100000000   0.6083798600000000  0.7041870600000000  0.3941076900000000   0.0958072100000000  0.3916201400000000  0.3941076900000000   0.2958129400000000  0.9041927900000000  0.3941076900000000   0.3026781300000000  0.4420186900000000  0.9199723000000000   0.1393405400000000  0.6973218700000000  0.5800277000000000   0.5077092500000000  0.1490233000000000  0.3316195400000000   0.8509767000000000  0.3586859400000000  0.3316195400000000   0.6413140600000000  0.4922907500000000  0.3316195400000000   0.4922907500000000  0.6413140600000000  0.6683804600000001   0.6413140600000000  0.4922907500000000  0.1683804600000000   0.5077092500000000  0.1490233000000000  0.1683804600000000   0.8509767000000000  0.3586859400000000  0.1683804600000000   0.1490233000000000  0.5077092500000000  0.8316195399999999   0.3586859400000000  0.8509767000000000  0.8316195399999999   0.3586859400000000  0.8509767000000000  0.6683804600000001   0.1490233000000000  0.5077092500000000  0.6683804600000001   0.4922907500000000  0.6413140600000000  0.8316195399999999vasp-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     1 0.000 0.000 0.000