# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b40d87b0-cc3f-4b5c-a7e3-20748b75791c/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 ZnH3CNO3 / Pna2_1 (33) / materials id 604229](https://mdr.nims.go.jp/datasets/e2b4b306-4900-4283-9f5f-8668dad3387d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Zn H C N O   1.0     9.5138809700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4609754600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3244701399999999 Zn H C N O   4  12   4   4  12Direct   0.3496399600000000  0.1737207200000000  0.7057476800000000   0.8496399600000000  0.3262792800000000  0.7057476800000000   0.6503600400000000  0.8262792800000001  0.2057476800000000   0.1503600400000000  0.6737207199999999  0.2057476800000000   0.5585618200000000  0.7351825000000001  0.7806398999999999   0.8903499000000000  0.0440518200000000  0.4160551200000000   0.3903499000000000  0.4559481800000000  0.4160551200000000   0.5355668099999999  0.3525605800000000  0.5189483800000000   0.9644331900000001  0.8525605800000000  0.0189483800000000   0.0585618200000000  0.7648175000000000  0.7806398999999999   0.6096501000000000  0.5440518200000000  0.9160551200000000   0.9414381800000000  0.2351825000000000  0.2806399000000000   0.4414381800000000  0.2648175000000000  0.2806399000000000   0.1096501000000000  0.9559481800000000  0.9160551200000000   0.4644331900000000  0.6474394200000000  0.0189483800000000   0.0355668100000000  0.1474394200000000  0.5189483800000000   0.8839341300000000  0.6555341299999999  0.4466822900000000   0.3839341300000000  0.8444658700000001  0.4466822900000000   0.1160658700000000  0.3444658700000000  0.9466822900000000   0.6160658700000000  0.1555341300000000  0.9466822900000000   0.0647566200000000  0.8322135100000000  0.9504862100000000   0.4352433800000000  0.3322135100000000  0.4504862100000000   0.9352433800000000  0.1677864900000000  0.4504862100000000   0.5647566200000000  0.6677864900000000  0.9504862100000000   0.0171495000000000  0.6242740600000001  0.4793413300000000   0.4828505000000000  0.1242740600000000  0.9793413300000000   0.6553157700000001  0.2940800600000000  0.8159251100000000   0.3446842300000000  0.7059199400000000  0.3159251100000000   0.2908397700000000  0.9459405000000000  0.5462639899999999   0.7091602299999999  0.0540595000000000  0.0462639900000000   0.8446842300000000  0.7940800600000000  0.3159251100000000   0.5171494999999999  0.8757259400000000  0.4793413300000000   0.1553157700000000  0.2059199400000000  0.8159251100000000   0.7908397700000001  0.5540594999999999  0.5462639899999999   0.9828505000000000  0.3757259400000000  0.9793413300000000   0.2091602300000000  0.4459405000000000  0.0462639900000000vasp-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     3     4 0.000 0.000 0.000