# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb991f50-7fee-439c-99b5-01034798d188/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 PrZr2F11 / Ibam (72) / materials id 554610](https://mdr.nims.go.jp/datasets/16c19e7e-d34a-4941-ace4-08e9c24cf6c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  88</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 Pr Zr F   1.0     7.7732119300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0560350100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9564623900000004 Pr Zr F   4   8  44Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6333101400000001  0.3191815700000000  0.5000000000000000   0.3666898600000000  0.6808184300000000  0.5000000000000000   0.8666898600000000  0.8191815700000000  0.5000000000000000   0.1333101400000000  0.1808184300000000  0.5000000000000000   0.1333101400000000  0.8191815700000000  0.0000000000000000   0.8666898600000000  0.1808184300000000  0.0000000000000000   0.3666898600000000  0.3191815700000000  0.0000000000000000   0.6333101400000001  0.6808184300000000  0.0000000000000000   0.8973831700000000  0.6847447200000000  0.6366812100000000   0.8701851500000000  0.2191019100000000  0.5000000000000000   0.1026168300000000  0.3152552800000000  0.6366812100000000   0.7350007199999999  0.0768497700000000  0.8705247000000000   0.6298148500000000  0.7191019100000000  0.5000000000000000   0.2649992800000000  0.9231502300000000  0.8705247000000000   0.6026168300000000  0.1847447200000000  0.3633187900000000   0.2649992800000000  0.0768497700000000  0.3705247000000000   0.3701851500000000  0.2808980900000000  0.5000000000000000   0.7350007199999999  0.9231502300000000  0.3705247000000000   0.3973831700000000  0.8152552800000000  0.6366812100000000   0.2649992800000000  0.0768497700000000  0.6294753000000000   0.7350007199999999  0.9231502300000000  0.6294753000000000   0.8973831700000000  0.6847447200000000  0.3633187900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6026168300000000  0.1847447200000000  0.6366812100000000   0.7350007199999999  0.0768497700000000  0.1294753000000000   0.1026168300000000  0.3152552800000000  0.3633187900000000   0.3973831700000000  0.8152552800000000  0.3633187900000000   0.1298148500000000  0.7808980900000000  0.5000000000000000   0.2649992800000000  0.9231502300000000  0.1294753000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3973831700000000  0.1847447200000000  0.1366812100000000   0.3701851500000000  0.7191019100000000  0.0000000000000000   0.6026168300000000  0.8152552800000000  0.1366812100000000   0.2350007200000000  0.5768497699999999  0.3705247000000000   0.1298148500000000  0.2191019100000000  0.0000000000000000   0.7649992800000001  0.4231502300000000  0.3705247000000000   0.1026168300000000  0.6847447200000000  0.8633187900000000   0.7649992800000001  0.5768497699999999  0.8705247000000000   0.8701851500000000  0.7808980900000000  0.0000000000000000   0.2350007200000000  0.4231502300000000  0.8705247000000000   0.8973831700000000  0.3152552800000000  0.1366812100000000   0.7649992800000001  0.5768497699999999  0.1294753000000000   0.2350007200000000  0.4231502300000000  0.1294753000000000   0.3973831700000000  0.1847447200000000  0.8633187900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1026168300000000  0.6847447200000000  0.1366812100000000   0.2350007200000000  0.5768497699999999  0.6294753000000000   0.6026168300000000  0.8152552800000000  0.8633187900000000   0.8973831700000000  0.3152552800000000  0.8633187900000000   0.6298148500000000  0.2808980900000000  0.0000000000000000   0.7649992800000001  0.4231502300000000  0.6294753000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000