# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bc36505-6264-44a9-a12b-9454ae3226b1/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 SmZrF7 / P2_1/c (14) / materials id 18506](https://mdr.nims.go.jp/datasets/92d15b2d-ece5-4d85-81e0-b39d311c7ea9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Zr Sm   1.0     9.1280688199999993    0.0000000000000000   -0.0108503900000000     0.0000000000000000    5.7352567299999997    0.0000000000000000    -5.7402744700000001    0.0000000000000000   10.8344993299999999 F Zr Sm  28   4   4Direct   0.2868121100000000  0.5374071400000000  0.9208791400000000   0.7131878899999999  0.0374071400000000  0.5791208600000000   0.7131878899999999  0.4625928600000000  0.0791208600000000   0.2868121100000000  0.9625928600000000  0.4208791400000000   0.7178126899999999  0.5438280400000000  0.5470099100000000   0.2821873100000000  0.0438280400000000  0.9529900900000000   0.2821873100000000  0.4561719600000000  0.4529900900000000   0.7178126899999999  0.9561719600000000  0.0470099100000000   0.4779162300000000  0.2340362000000000  0.8600189100000000   0.5220837699999998  0.7340362000000000  0.6399810900000000   0.5220837699999998  0.7659638000000000  0.1399810900000000   0.4779162300000000  0.2659638000000000  0.3600189100000000   0.9743044500000000  0.2391695900000000  0.0577398100000000   0.0256955500000000  0.7391695899999999  0.4422601900000000   0.0256955500000000  0.7608304100000001  0.9422601900000001   0.9743044500000000  0.2608304100000000  0.5577398099999999   0.2673637100000000  0.0161748000000000  0.6459803900000001   0.7326362900000001  0.5161747999999999  0.8540196100000000   0.7326362900000001  0.9838252000000000  0.3540196100000000   0.2673637100000000  0.4838252000000000  0.1459803900000000   0.2547511600000000  0.9613602600000000  0.1708380900000000   0.7452488400000000  0.4613602600000000  0.3291619100000000   0.7452488400000000  0.0386397400000000  0.8291619100000001   0.2547511600000000  0.5386397400000000  0.6708380899999999   0.0313534800000000  0.5806551400000000  0.2337513100000000   0.9686465200000000  0.0806551400000000  0.2662486900000000   0.9686465200000000  0.4193448600000000  0.7662486900000001   0.0313534800000000  0.9193448600000000  0.7337513099999999   0.7264360599999999  0.2548199800000000  0.4556903500000000   0.2735639400000000  0.7548199799999999  0.0443096500000000   0.2735639400000000  0.7451800200000001  0.5443096500000000   0.7264360599999999  0.2451800200000000  0.9556903500000000   0.1861247800000000  0.2571956700000000  0.2664125800000000   0.8138752200000000  0.7571956700000000  0.2335874200000000   0.8138752200000000  0.7428043300000000  0.7335874200000000   0.1861247800000000  0.2428043300000000  0.7664125800000000vasp-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     3     2 0.000 0.000 0.000