# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cfbd353-086a-4e19-a873-7ee702fee562/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 Zr4N2O5 / I4cm (108) / materials id 758272](https://mdr.nims.go.jp/datasets/9b7a4314-b481-40f3-93ab-8b49a2a03ff3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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>  40</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 Zr N O   1.0    10.1611757899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1611757899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0380940499999998 Zr N O  32  16  40Direct   0.0301109000000000  0.2440986500000000  0.7528449400000000   0.0000000000000000  0.0000000000000000  0.0011803900000000   0.5000000000000000  0.0000000000000000  0.0371387600000000   0.0000000000000000  0.0000000000000000  0.5011803900000000   0.9698890999999999  0.2440986500000000  0.2528449400000000   0.7714813700000001  0.7285186299999999  0.0252523500000000   0.7714813700000001  0.2714813700000000  0.5252523499999999   0.7559013500000000  0.0301109000000000  0.7528449400000000   0.7559013500000000  0.9698890999999999  0.2528449400000000   0.7440986500000000  0.4698891000000000  0.2528449400000000   0.7440986500000000  0.5301109000000002  0.7528449400000000   0.7285186299999999  0.7714813700000001  0.5252523499999999   0.7285186299999999  0.2285186300000000  0.0252523500000000   0.5301109000000002  0.2559013500000000  0.7528449400000000   0.0000000000000000  0.5000000000000000  0.0371387600000000   0.4698891000000000  0.2559013500000000  0.2528449400000000   0.5301109000000002  0.7440986500000000  0.2528449400000000   0.5000000000000000  0.5000000000000000  0.5011803900000000   0.0000000000000000  0.5000000000000000  0.5371387599999999   0.5000000000000000  0.5000000000000000  0.0011803900000000   0.4698891000000000  0.7440986500000000  0.7528449400000000   0.2714813700000000  0.2285186300000000  0.5252523499999999   0.2714813700000000  0.7714813700000001  0.0252523500000000   0.2559013500000000  0.5301109000000002  0.2528449400000000   0.2559013500000000  0.4698891000000000  0.7528449400000000   0.2440986500000000  0.9698890999999999  0.7528449400000000   0.2440986500000000  0.0301109000000000  0.2528449400000000   0.2285186300000000  0.2714813700000000  0.0252523500000000   0.2285186300000000  0.7285186299999999  0.5252523499999999   0.0301109000000000  0.7559013500000000  0.2528449400000000   0.5000000000000000  0.0000000000000000  0.5371387599999999   0.9698890999999999  0.7559013500000000  0.7528449400000000   0.1364822800000000  0.3635177200000000  0.6145513700000000   0.8896921500000000  0.6103078500000000  0.8929070800000000   0.8896921500000000  0.3896921500000000  0.3929070800000000   0.8635177199999999  0.3635177200000000  0.1145513700000000   0.6364822800000001  0.1364822800000000  0.6145513700000000   0.6103078500000000  0.8896921500000000  0.3929070800000000   0.6103078500000000  0.1103078500000000  0.8929070800000000   0.3635177200000000  0.1364822800000000  0.1145513700000000   0.6364822800000001  0.8635177199999999  0.1145513700000000   0.3896921500000000  0.1103078500000000  0.3929070800000000   0.3896921500000000  0.8896921500000000  0.8929070800000000   0.3635177200000000  0.8635177199999999  0.6145513700000000   0.1364822800000000  0.6364822800000001  0.1145513700000000   0.1103078500000000  0.3896921500000000  0.8929070800000000   0.1103078500000000  0.6103078500000000  0.3929070800000000   0.8635177199999999  0.6364822800000001  0.6145513700000000   0.8633539000000000  0.1039321000000000  0.1284818100000000   0.3504722100000000  0.3830876500000000  0.3832500000000000   0.1169123500000000  0.1495277900000000  0.3832500000000000   0.6219911800000000  0.1219911800000000  0.1821167900000000   0.8960679000000000  0.1366461000000000  0.6284818100000000   0.3780088200000000  0.8780088200000000  0.1821167900000000   0.8830876500000000  0.1495277900000000  0.8832500000000000   0.8633539000000000  0.8960679000000000  0.6284818100000000   0.8504722100000000  0.1169123500000000  0.3832500000000000   0.6495277900000000  0.3830876500000000  0.8832500000000000   0.6366461000000000  0.6039321000000000  0.1284818100000000   0.1366461000000000  0.8960679000000000  0.1284818100000000   0.6169123500000000  0.3504722100000000  0.3832500000000000   0.1219911800000000  0.3780088200000000  0.1821167900000000   0.6039321000000000  0.3633539000000000  0.1284818100000000   0.1039321000000000  0.1366461000000000  0.1284818100000000   0.8960679000000000  0.8633539000000000  0.1284818100000000   0.8780088200000000  0.6219911800000000  0.1821167900000000   0.3830876500000000  0.3504722100000000  0.8832500000000000   0.1495277900000000  0.1169123500000000  0.8832500000000000   0.3633539000000000  0.6039321000000000  0.6284818100000000   0.8504722100000000  0.8830876500000000  0.8832500000000000   0.6169123500000000  0.6495277900000000  0.8832500000000000   0.1219911800000000  0.6219911800000000  0.6821167900000000   0.3960679000000000  0.6366461000000000  0.1284818100000000   0.8780088200000000  0.3780088200000000  0.6821167900000000   0.3830876500000000  0.6495277900000000  0.3832500000000000   0.3633539000000000  0.3960679000000000  0.1284818100000000   0.3504722100000000  0.6169123500000000  0.8832500000000000   0.1495277900000000  0.8830876500000000  0.3832500000000000   0.1366461000000000  0.1039321000000000  0.6284818100000000   0.6366461000000000  0.3960679000000000  0.6284818100000000   0.1169123500000000  0.8504722100000000  0.8832500000000000   0.6219911800000000  0.8780088200000000  0.6821167900000000   0.1039321000000000  0.8633539000000000  0.6284818100000000   0.6039321000000000  0.6366461000000000  0.6284818100000000   0.3960679000000000  0.3633539000000000  0.6284818100000000   0.3780088200000000  0.1219911800000000  0.6821167900000000   0.8830876500000000  0.8504722100000000  0.3832500000000000   0.6495277900000000  0.6169123500000000  0.3832500000000000vasp-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