# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fca1ab8-6ac6-4b4e-919b-3f47e8c8361c/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 Cs4Zn3F10 / Cmce (64) / materials id 17951](https://mdr.nims.go.jp/datasets/26faa32e-b8de-4f75-96e6-de8cabec2a25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 F Zn Cs   1.0     6.1741699700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3821932399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8040543099999997 F Zn Cs  40  12  16Direct   0.7163104700000000  0.1012633000000000  0.4630439500000000   0.2163104700000000  0.3987367000000000  0.5369560500000000   0.2836895300000000  0.3987367000000000  0.9630439500000000   0.7836895300000000  0.1012633000000000  0.0369560500000000   0.7836895300000000  0.3987367000000000  0.5369560500000000   0.2836895300000000  0.1012633000000000  0.4630439500000000   0.2163104700000000  0.1012633000000000  0.0369560500000000   0.7163104700000000  0.3987367000000000  0.9630439500000000   0.5000000000000000  0.0252944700000000  0.6455139200000000   0.0000000000000000  0.4747055300000000  0.3544860800000000   0.5000000000000000  0.4747055300000000  0.1455139200000000   0.0000000000000000  0.0252944700000000  0.8544860800000000   0.0000000000000000  0.2428430400000000  0.6500876200000000   0.5000000000000000  0.2571569600000000  0.3499123800000000   0.7500000000000000  0.3868138300000000  0.7500000000000000   0.2500000000000000  0.1131861700000000  0.2500000000000000   0.7500000000000000  0.1131861700000000  0.2500000000000000   0.2500000000000000  0.3868138300000000  0.7500000000000000   0.5000000000000000  0.2428430400000000  0.8499123800000000   0.0000000000000000  0.2571569600000000  0.1500876200000000   0.2163104700000000  0.6012633000000001  0.4630439500000000   0.7163104700000000  0.8987366999999999  0.5369560500000000   0.7836895300000000  0.8987366999999999  0.9630439500000000   0.2836895300000000  0.6012633000000001  0.0369560500000000   0.2836895300000000  0.8987366999999999  0.5369560500000000   0.7836895300000000  0.6012633000000001  0.4630439500000000   0.7163104700000000  0.6012633000000001  0.0369560500000000   0.2163104700000000  0.8987366999999999  0.9630439500000000   0.0000000000000000  0.5252944700000000  0.6455139200000000   0.5000000000000000  0.9747055300000000  0.3544860800000000   0.0000000000000000  0.9747055300000000  0.1455139200000000   0.5000000000000000  0.5252944700000000  0.8544860800000000   0.5000000000000000  0.7428430400000000  0.6500876200000000   0.0000000000000000  0.7571569600000000  0.3499123800000000   0.2500000000000000  0.8868138300000000  0.7500000000000000   0.7500000000000000  0.6131861700000000  0.2500000000000000   0.2500000000000000  0.6131861700000000  0.2500000000000000   0.7500000000000000  0.8868138300000000  0.7500000000000000   0.0000000000000000  0.7428430400000000  0.8499123800000000   0.5000000000000000  0.7571569600000000  0.1500876200000000   0.0000000000000000  0.3773788200000000  0.6548916000000000   0.5000000000000000  0.1226211800000000  0.3451084000000000   0.0000000000000000  0.1226211800000000  0.1548916000000000   0.5000000000000000  0.3773788200000000  0.8451084000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8773788200000000  0.6548916000000000   0.0000000000000000  0.6226211800000000  0.3451084000000000   0.5000000000000000  0.6226211800000000  0.1548916000000000   0.0000000000000000  0.8773788200000000  0.8451084000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2433355900000000  0.6108427200000000   0.0000000000000000  0.2566644100000000  0.3891572800000000   0.5000000000000000  0.2566644100000000  0.1108427200000000   0.0000000000000000  0.2433355900000000  0.8891572800000000   0.0000000000000000  0.0422577300000000  0.6386784000000000   0.5000000000000000  0.4577422700000000  0.3613216000000000   0.0000000000000000  0.4577422700000000  0.1386784000000000   0.5000000000000000  0.0422577300000000  0.8613216000000000   0.0000000000000000  0.7433355900000000  0.6108427200000000   0.5000000000000000  0.7566644100000000  0.3891572800000000   0.0000000000000000  0.7566644100000000  0.1108427200000000   0.5000000000000000  0.7433355900000000  0.8891572800000000   0.5000000000000000  0.5422577300000000  0.6386784000000000   0.0000000000000000  0.9577422700000000  0.3613216000000000   0.5000000000000000  0.9577422700000000  0.1386784000000000   0.0000000000000000  0.5422577300000000  0.8613216000000000vasp-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     1     1 0.000 0.000 0.000