# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4e20e89-7e91-4e27-9982-fd6539b9dce2/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 Sr5Zr3F22 / P2_12_12 (18) / materials id 29085](https://mdr.nims.go.jp/datasets/8a208ebd-cba2-45b5-bdce-c2fc1867a747)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  20</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 F Sr Zr   1.0     7.6057774100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3026041999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2612150999999994 F Sr Zr  44  10   6Direct   0.7141422300000000  0.1071349900000000  0.4730407400000000   0.2141422300000000  0.3928650100000000  0.5269592599999999   0.2858577700000000  0.8928650100000000  0.4730407400000000   0.7858577700000000  0.6071349900000000  0.5269592599999999   0.7360258100000000  0.3874201700000000  0.1144843700000000   0.2360258100000000  0.1125798300000000  0.8855156300000000   0.2639741900000000  0.6125798300000000  0.1144843700000000   0.7639741900000000  0.8874201700000000  0.8855156300000000   0.7129228300000000  0.8916043300000001  0.6003721700000000   0.2129228300000000  0.6083956699999999  0.3996278300000000   0.2870771700000000  0.1083956700000000  0.6003721700000000   0.7870771700000000  0.3916043300000000  0.3996278300000000   0.9114671500000000  0.3899161000000000  0.6294003699999999   0.4114671500000000  0.1100839000000000  0.3705996300000000   0.5662650000000000  0.3475978300000000  0.6348942100000000   0.0885328500000000  0.6100839000000000  0.6294003699999999   0.7401521700000000  0.6535261800000001  0.0757593900000000   0.2401521700000000  0.8464738199999999  0.9242406100000000   0.2598478300000000  0.3464738200000000  0.0757593900000000   0.7598478300000000  0.1535261800000000  0.9242406100000000   0.9894044000000000  0.7984462700000000  0.1246211800000000   0.4894044000000000  0.7015537300000000  0.8753788200000000   0.0105956000000000  0.2015537300000000  0.1246211800000000   0.5105956000000000  0.2984462700000000  0.8753788200000000   0.5277688800000000  0.8433521800000000  0.1241326000000000   0.0277688800000000  0.6566478200000000  0.8758674000000000   0.4722311200000000  0.1566478200000000  0.1241326000000000   0.9722311200000000  0.3433521800000000  0.8758674000000000   0.7841087400000000  0.9836544699999999  0.1695942900000000   0.2841087400000000  0.5163455300000002  0.8304057100000000   0.2158912600000000  0.0163455300000000  0.1695942900000000   0.7158912600000000  0.4836544700000000  0.8304057100000000   0.5632033900000000  0.6591033800000000  0.2942296700000000   0.0632033900000000  0.8408966200000000  0.7057703300000000   0.4367966100000000  0.3408966200000000  0.2942296700000000   0.9367966100000000  0.1591033800000000  0.7057703300000000   0.9094945900000000  0.6107245800000001  0.2936633300000000   0.4094945900000000  0.8892754200000000  0.7063366700000000   0.0905054100000000  0.3892754200000000  0.2936633300000000   0.5905054100000000  0.1107245800000000  0.7063366700000000   0.9337350000000000  0.8475978300000000  0.3651057900000000   0.4337350000000000  0.6524021700000000  0.6348942100000000   0.0662650000000000  0.1524021700000000  0.3651057900000000   0.5885328500000000  0.8899161000000000  0.3705996300000000   0.2646190000000000  0.7937620700000000  0.2534198700000000   0.7646189999999999  0.7062379300000000  0.7465801300000000   0.7353810000000001  0.2062379300000000  0.2534198700000000   0.2353810000000000  0.2937620700000000  0.7465801300000000   0.0000000000000000  0.0000000000000000  0.9805649600000000   0.5000000000000000  0.5000000000000000  0.0194350400000000   0.5000000000000000  0.0000000000000000  0.9364488900000000   0.0000000000000000  0.5000000000000000  0.0635511100000000   0.5000000000000000  0.5000000000000000  0.4613023000000000   0.0000000000000000  0.0000000000000000  0.5386976999999999   0.7535180400000000  0.7883595900000000  0.2259941400000000   0.2535180400000000  0.7116404100000000  0.7740058599999999   0.2464819600000000  0.2116404100000000  0.2259941400000000   0.7464819600000000  0.2883595900000000  0.7740058599999999   0.0000000000000000  0.5000000000000000  0.4616266000000000   0.5000000000000000  0.0000000000000000  0.5383734000000000vasp-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