# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/376d2e9a-5d1f-458e-982b-83bf4c3bd506/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 H8NF5 / I4_1/a (88) / materials id 28124](https://mdr.nims.go.jp/datasets/1061b98a-0847-451c-965c-e2107caba0ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  20</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 H N F   1.0     6.2003655000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2003655000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6543127299999991 H N F  32   4  20Direct   0.5945168000000001  0.5999539300000001  0.5434789900000000   0.5999539300000001  0.9054832000000000  0.7934789900000000   0.4000460700000000  0.0945168000000000  0.7934789900000000   0.4054832000000000  0.4000460700000000  0.5434789900000000   0.4054832000000000  0.9000460700000000  0.7065210100000000   0.4000460700000000  0.5945168000000001  0.4565210100000000   0.5999539300000001  0.4054832000000000  0.4565210100000000   0.5945168000000001  0.0999539300000000  0.7065210100000000   0.1409067400000000  0.1255205000000000  0.5618265400000000   0.1255205000000000  0.3590932600000000  0.8118265400000000   0.8744795000000000  0.6409067399999999  0.8118265400000000   0.8590932600000000  0.8744795000000000  0.5618265400000000   0.1409067400000000  0.6255204999999999  0.6881734600000000   0.1255205000000000  0.8590932600000000  0.4381734600000000   0.8744795000000000  0.1409067400000000  0.4381734600000000   0.8590932600000000  0.3744795000000000  0.6881734600000000   0.0945168000000000  0.0999539300000000  0.0434789900000000   0.0999539300000000  0.4054832000000000  0.2934789900000000   0.9000460700000000  0.5945168000000001  0.2934789900000000   0.9054832000000000  0.9000460700000000  0.0434789900000000   0.9054832000000000  0.4000460700000000  0.2065210100000000   0.9000460700000000  0.0945168000000000  0.9565210100000000   0.0999539300000000  0.9054832000000000  0.9565210100000000   0.0945168000000000  0.5999539300000001  0.2065210100000000   0.6409067399999999  0.6255204999999999  0.0618265400000000   0.6255204999999999  0.8590932600000000  0.3118265400000000   0.3744795000000000  0.1409067400000000  0.3118265400000000   0.3590932600000000  0.3744795000000000  0.0618265400000000   0.6409067399999999  0.1255205000000000  0.1881734600000000   0.6255204999999999  0.3590932600000000  0.9381734600000000   0.3744795000000000  0.6409067399999999  0.9381734600000000   0.3590932600000000  0.8744795000000000  0.1881734600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2395564900000000  0.2114489600000000  0.6035755400000000   0.2114489600000000  0.2604435100000000  0.8535755400000000   0.7885510400000000  0.7395564900000000  0.8535755400000000   0.7604435100000000  0.7885510400000000  0.6035755400000000   0.7604435100000000  0.2885510400000000  0.6464244600000000   0.7885510400000000  0.2395564900000000  0.3964244600000000   0.2114489600000000  0.7604435100000000  0.3964244600000000   0.2395564900000000  0.7114489600000000  0.6464244600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7395564900000000  0.7114489600000000  0.1035755400000000   0.7114489600000000  0.7604435100000000  0.3535755400000000   0.2885510400000000  0.2395564900000000  0.3535755400000000   0.2604435100000000  0.2885510400000000  0.1035755400000000   0.2604435100000000  0.7885510400000000  0.1464244600000000   0.2885510400000000  0.7395564900000000  0.8964244600000000   0.7114489600000000  0.2604435100000000  0.8964244600000000   0.7395564900000000  0.2114489600000000  0.1464244600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000vasp-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     3     3     1 0.000 0.000 0.000