# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe15f71d-3e95-45d9-8512-6bf31f416c92/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 KP4N7 / Pnma (62) / materials id 505495](https://mdr.nims.go.jp/datasets/10103869-3818-4009-848d-ac680139edc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  84</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 K P N   1.0     9.8697024199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3068617899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6747672199999997 K P N   4  16  28Direct   0.8478841600000000  0.7500000000000000  0.7602991700000000   0.6521158400000000  0.2500000000000000  0.2602991700000000   0.1521158400000000  0.2500000000000000  0.2397008300000000   0.3478841600000000  0.7500000000000000  0.7397008300000000   0.5889654900000000  0.6307380600000000  0.2869813200000000   0.9110345100000000  0.3692619400000000  0.7869813200000000   0.4110345100000000  0.1307380600000000  0.7130186800000000   0.0889654900000000  0.8692619400000000  0.2130186800000000   0.4110345100000000  0.3692619400000000  0.7130186800000000   0.0889654900000000  0.6307380600000000  0.2130186800000000   0.5889654900000000  0.8692619400000000  0.2869813200000000   0.9110345100000000  0.1307380600000000  0.7869813200000000   0.8438416399999999  0.5003991200000000  0.2817024300000000   0.6561583600000001  0.4996008800000000  0.7817024299999999   0.1561583600000000  0.0003991200000000  0.7182975700000001   0.3438416400000000  0.9996008800000000  0.2182975700000000   0.1561583600000000  0.4996008800000000  0.7182975700000001   0.3438416400000000  0.5003991200000000  0.2182975700000000   0.8438416399999999  0.9996008800000000  0.2817024300000000   0.6561583600000001  0.0003991200000000  0.7817024299999999   0.6340227000000001  0.7500000000000000  0.2014936600000000   0.8659772999999999  0.2500000000000000  0.7014936600000000   0.3659773000000000  0.2500000000000000  0.7985063400000000   0.1340227000000000  0.7500000000000000  0.2985063400000000   0.6124155200000000  0.6069723899999999  0.6206777600000000   0.8875844800000000  0.3930276100000000  0.1206777600000000   0.3875844800000000  0.1069723900000000  0.3793222400000000   0.1124155200000000  0.8930276100000000  0.8793222400000000   0.3875844800000000  0.3930276100000000  0.3793222400000000   0.1124155200000000  0.6069723899999999  0.8793222400000000   0.6124155200000000  0.8930276100000000  0.6206777600000000   0.8875844800000000  0.1069723900000000  0.1206777600000000   0.9390598900000000  0.6030646900000001  0.3226336400000000   0.5609401100000000  0.3969353100000000  0.8226336400000001   0.0609401100000000  0.1030646900000000  0.6773663599999999   0.4390598900000000  0.8969353100000000  0.1773663600000000   0.0609401100000000  0.3969353100000000  0.6773663599999999   0.4390598900000000  0.6030646900000001  0.1773663600000000   0.9390598900000000  0.8969353100000000  0.3226336400000000   0.5609401100000000  0.1030646900000000  0.8226336400000001   0.6997433300000000  0.5428858100000000  0.1179656200000000   0.8002566700000000  0.4571141900000000  0.6179656200000000   0.3002566700000000  0.0428858100000000  0.8820343800000000   0.1997433300000000  0.9571141900000000  0.3820343800000000   0.3002566700000000  0.4571141900000000  0.8820343800000000   0.1997433300000000  0.5428858100000000  0.3820343800000000   0.6997433300000000  0.9571141900000000  0.1179656200000000   0.8002566700000000  0.0428858100000000  0.6179656200000000vasp-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     4 0.000 0.000 0.000