# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07aa568d-0d0e-4b85-8aec-6d3ce4b660f6/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 CsSb2F7 / C2/c (15) / materials id 556583](https://mdr.nims.go.jp/datasets/0d967a11-4f8c-43c4-a7f9-83f2ca59bd60)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</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 Cs Sb F   1.0    19.4811447400000013    0.0000000000000000    0.1027943700000000     0.0000000000000000    6.6181116099999997    0.0000000000000000    -0.1305257400000000    0.0000000000000000    5.4943958799999999 Cs Sb F   4   8  28Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.4180509000000000  0.7328442600000000  0.0371349800000000   0.4180509000000000  0.2671557400000000  0.5371349800000000   0.0819491000000000  0.2328442600000000  0.4628650200000000   0.0819491000000000  0.7671557400000000  0.9628650200000000   0.9180509000000000  0.2328442600000000  0.0371349800000000   0.9180509000000000  0.7671557400000000  0.5371349800000000   0.5819491000000000  0.7328442600000000  0.4628650200000000   0.5819491000000000  0.2671557400000000  0.9628650200000000   0.0759865400000000  0.3918078400000000  0.1555702300000000   0.1320738400000000  0.0179105900000000  0.2800844100000000   0.1784500300000000  0.3376139800000000  0.4952341600000000   0.0759865400000000  0.6081921600000000  0.6555702299999999   0.1784500300000000  0.6623860200000000  0.9952341600000000   0.3679261600000000  0.4820894100000000  0.7199155900000000   0.4240134600000000  0.1081921600000000  0.8444297700000000   0.3215499700000000  0.1623860200000000  0.5047658400000000   0.0000000000000000  0.0665395500000000  0.2500000000000000   0.5000000000000000  0.4334604500000000  0.7500000000000000   0.3215499700000000  0.8376139800000000  0.0047658400000000   0.1320738400000000  0.9820894100000001  0.7800844100000000   0.3679261600000000  0.5179105899999998  0.2199155900000000   0.4240134600000000  0.8918078400000000  0.3444297700000000   0.5759865399999999  0.8918078400000000  0.1555702300000000   0.6320738400000000  0.5179105899999998  0.2800844100000000   0.6784500300000000  0.8376139800000000  0.4952341600000000   0.5759865399999999  0.1081921600000000  0.6555702299999999   0.6784500300000000  0.1623860200000000  0.9952341600000000   0.8679261600000000  0.9820894100000001  0.7199155900000000   0.9240134600000000  0.6081921600000000  0.8444297700000000   0.8215499700000000  0.6623860200000000  0.5047658400000000   0.5000000000000000  0.5665395500000000  0.2500000000000000   0.0000000000000000  0.9334604500000000  0.7500000000000000   0.8215499700000000  0.3376139800000000  0.0047658400000000   0.6320738400000000  0.4820894100000000  0.7800844100000000   0.8679261600000000  0.0179105900000000  0.2199155900000000   0.9240134600000000  0.3918078400000000  0.3444297700000000vasp-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     1     3     3 0.000 0.000 0.000