# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2222cfc4-e3ba-47fb-be45-c899de0bca6e/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 PNCl2 / P4_2/n (86) / materials id 571213](https://mdr.nims.go.jp/datasets/cc6f1854-d58c-4bc9-bef8-ff513830bd1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>  32</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 P N Cl   1.0    11.2338812000000008    0.0000000300000000    0.0000000000000000    -0.0000000300000000   11.2338812000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0567377100000002 P N Cl   8   8  16Direct   0.3296673000000000  0.5424234600000000  0.0571197500000000   0.0424234600000000  0.1703327000000000  0.5571197500000000   0.1703327000000000  0.9575765400000000  0.4428802500000000   0.9575765400000000  0.8296673000000000  0.5571197500000000   0.8296673000000000  0.0424234600000000  0.4428802500000000   0.6703327000000000  0.4575765400000000  0.0571197500000000   0.5424234600000000  0.6703327000000000  0.9428802500000000   0.4575765400000000  0.3296673000000000  0.9428802500000000   0.1318230500000000  0.0921851900000000  0.4170306100000000   0.3681769500000000  0.4078148100000000  0.0829693900000000   0.8681769500000001  0.9078148100000000  0.4170306100000000   0.9078148100000000  0.1318230500000000  0.5829693899999999   0.0921851900000000  0.8681769500000001  0.5829693899999999   0.6318230499999999  0.5921851899999999  0.0829693900000000   0.4078148100000000  0.6318230499999999  0.9170306100000000   0.5921851899999999  0.3681769500000000  0.9170306100000000   0.6979804300000000  0.3982606000000000  0.3651472900000000   0.1669545200000000  0.5502315799999999  0.9210964400000000   0.3020195700000000  0.6017394000000000  0.3651472900000000   0.6669545200000000  0.0502315800000000  0.5789035600000000   0.6017394000000000  0.6979804300000000  0.6348527100000000   0.5502315799999999  0.8330454800000000  0.0789035600000000   0.8330454800000000  0.4497684200000000  0.9210964400000000   0.8982606000000000  0.8020195700000000  0.8651472900000000   0.0502315800000000  0.3330454800000000  0.4210964400000000   0.8020195700000000  0.1017394000000000  0.1348527100000000   0.9497684199999999  0.6669545200000000  0.4210964400000000   0.3330454800000000  0.9497684199999999  0.5789035600000000   0.4497684200000000  0.1669545200000000  0.0789035600000000   0.1017394000000000  0.1979804300000000  0.8651472900000000   0.3982606000000000  0.3020195700000000  0.6348527100000000   0.1979804300000000  0.8982606000000000  0.1348527100000000vasp-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     3 0.000 0.000 0.000