# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a478f935-e701-4b8a-b22a-4edb3f68481d/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 Cs2U(Br2O)2 / P2_1/c (14) / materials id 572551](https://mdr.nims.go.jp/datasets/019e932b-ab5a-43c0-aaa3-79306c3aafd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs U Br O   1.0     6.4111305800000000    0.0000000000000000   -0.0113902600000000     0.0000000000000000    9.8888002900000007    0.0000000000000000    -2.5568770299999999    0.0000000000000000    9.4555365699999996 Cs U Br O   4   2   8   4Direct   0.6791483800000000  0.1284455300000000  0.3331878600000000   0.3208516200000000  0.8715544700000000  0.6668121400000000   0.3208516200000000  0.6284455300000000  0.1668121400000000   0.6791483800000000  0.3715544700000000  0.8331878600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2448472800000000  0.2638546700000000  0.5243443100000000   0.7551527200000000  0.7361453300000000  0.4756556900000000   0.1654008300000000  0.5514426000000000  0.7889059899999999   0.2448472800000000  0.2361453300000000  0.0243443100000000   0.1654008300000000  0.9485574000000000  0.2889059900000000   0.8345991699999999  0.4485574000000000  0.2110940100000000   0.7551527200000000  0.7638546700000000  0.9756556900000000   0.8345991699999999  0.0514426000000000  0.7110940100000001   0.7831901100000001  0.4017338300000000  0.5363251200000000   0.2168098900000000  0.5982661700000000  0.4636748800000000   0.7831901100000001  0.0982661700000000  0.0363251200000000   0.2168098900000000  0.9017338300000000  0.9636748800000000vasp-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