# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6c984a4-c9ca-4c23-ad99-38fb6be8f53e/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 CuH3NCl / I2_13 (199) / materials id 866635](https://mdr.nims.go.jp/datasets/92044a14-5e43-4ebc-9db1-bd875dc1810a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</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 Cu H N Cl   1.0     8.1827263000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1827263000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1827263000000006 Cu H N Cl   8  24   8   8Direct   0.1224402100000000  0.3775597900000000  0.6224402099999999   0.1224402100000000  0.6224402099999999  0.8775597900000001   0.8775597900000001  0.8775597900000001  0.8775597900000001   0.8775597900000001  0.1224402100000000  0.6224402099999999   0.6224402099999999  0.8775597900000001  0.1224402100000000   0.6224402099999999  0.1224402100000000  0.3775597900000000   0.3775597900000000  0.3775597900000000  0.3775597900000000   0.3775597900000000  0.6224402099999999  0.1224402100000000   0.5597337000000000  0.0895225800000000  0.9209135500000000   0.4402663000000000  0.4104774200000000  0.9209135500000000   0.0895225800000000  0.9209135500000000  0.5597337000000000   0.5790864499999999  0.4402663000000000  0.5895225800000000   0.4402663000000000  0.5895225800000000  0.5790864499999999   0.5790864499999999  0.5597337000000000  0.9104774200000000   0.5895225800000000  0.5790864499999999  0.4402663000000000   0.4104774200000000  0.9209135500000000  0.4402663000000000   0.4209135500000000  0.9402663000000000  0.9104774200000000   0.5597337000000000  0.9104774200000000  0.5790864499999999   0.4209135500000000  0.0597337000000000  0.5895225800000000   0.9104774200000000  0.5790864499999999  0.5597337000000000   0.0597337000000000  0.5895225800000000  0.4209135500000000   0.9402663000000000  0.9104774200000000  0.4209135500000000   0.5895225800000000  0.4209135500000000  0.0597337000000000   0.0790864500000000  0.9402663000000000  0.0895225800000000   0.9402663000000000  0.0895225800000000  0.0790864500000000   0.0790864500000000  0.0597337000000000  0.4104774200000000   0.0895225800000000  0.0790864500000000  0.9402663000000000   0.9104774200000000  0.4209135500000000  0.9402663000000000   0.9209135500000000  0.4402663000000000  0.4104774200000000   0.0597337000000000  0.4104774200000000  0.0790864500000000   0.9209135500000000  0.5597337000000000  0.0895225800000000   0.4104774200000000  0.0790864500000000  0.0597337000000000   0.4904465500000000  0.9904465500000000  0.5095534500000001   0.4904465500000000  0.0095534500000000  0.9904465500000000   0.0095534500000000  0.9904465500000000  0.4904465500000000   0.5095534500000001  0.5095534500000001  0.5095534500000001   0.9904465500000000  0.4904465500000000  0.0095534500000000   0.9904465500000000  0.5095534500000001  0.4904465500000000   0.5095534500000001  0.4904465500000000  0.9904465500000000   0.0095534500000000  0.0095534500000000  0.0095534500000000   0.2696455600000000  0.2303544400000000  0.7696455600000001   0.2303544400000000  0.7696455600000001  0.2696455600000000   0.2696455600000000  0.7696455600000001  0.7303544399999999   0.7303544399999999  0.7303544399999999  0.7303544399999999   0.7696455600000001  0.7303544399999999  0.2696455600000000   0.7303544399999999  0.2696455600000000  0.7696455600000001   0.7696455600000001  0.2696455600000000  0.2303544400000000   0.2303544400000000  0.2303544400000000  0.2303544400000000vasp-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     2 0.000 0.000 0.000