# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1ff2279-3a07-4157-8368-5a2d251ca63b/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 Cs3B6H12Se4Br / P6_3mc (186) / materials id 740711](https://mdr.nims.go.jp/datasets/dbca30c9-f25d-4b7f-bea1-cf6985d3cdb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B H Se Br   1.0    10.5056168499999991    0.0000000000000000    0.0000000000000000    -5.2528084200000000    9.0981310700000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7113100899999996 Cs B H Se Br   6  12  24   8   2Direct   0.6891962300000001  0.8445981100000000  0.2474979200000000   0.1554018900000000  0.3108037700000000  0.2474979200000000   0.1554018900000000  0.8445981100000000  0.2474979200000000   0.3108037700000000  0.1554018900000000  0.7474979200000000   0.8445981100000000  0.6891962300000001  0.7474979200000000   0.8445981100000000  0.1554018900000000  0.7474979200000000   0.7705991599999999  0.5411983400000000  0.1121785400000000   0.7705991599999999  0.2294008400000000  0.1121785400000000   0.4588016600000000  0.2294008400000000  0.1121785400000000   0.2294008400000000  0.4588016600000000  0.6121785399999999   0.2294008400000000  0.7705991599999999  0.6121785399999999   0.5411983400000000  0.7705991599999999  0.6121785399999999   0.5622084500000000  0.1244168800000000  0.4194009000000000   0.5622084500000000  0.4377915500000000  0.4194009000000000   0.8755831200000000  0.4377915500000000  0.4194009000000000   0.4377915500000000  0.8755831200000000  0.9194009000000000   0.4377915500000000  0.5622084500000000  0.9194009000000000   0.1244168800000000  0.5622084500000000  0.9194009000000000   0.7026622900000000  0.6003093700000000  0.0685689100000000   0.8976470800000000  0.2973377100000000  0.0685689100000000   0.3996906300000000  0.1023529200000000  0.0685689100000000   0.8976470800000000  0.6003093700000000  0.0685689100000000   0.3996906300000000  0.2973377100000000  0.0685689100000000   0.7026622900000000  0.1023529200000000  0.0685689100000000   0.2973377100000000  0.3996906300000000  0.5685689100000000   0.1023529200000000  0.7026622900000000  0.5685689100000000   0.6003093700000000  0.8976470800000000  0.5685689100000000   0.1023529200000000  0.3996906300000000  0.5685689100000000   0.6003093700000000  0.7026622900000000  0.5685689100000000   0.2973377100000000  0.8976470800000000  0.5685689100000000   0.5001967199999999  0.0003934600000000  0.3664489400000000   0.5001967199999999  0.4998032800000000  0.3664489400000000   0.9996065400000000  0.4998032800000000  0.3664489400000000   0.4998032800000000  0.9996065400000000  0.8664489399999999   0.4998032800000000  0.5001967199999999  0.8664489399999999   0.0003934600000000  0.5001967199999999  0.8664489399999999   0.5643973400000000  0.1287946800000000  0.5593187700000000   0.5643973400000000  0.4356026600000000  0.5593187700000000   0.8712053200000001  0.4356026600000000  0.5593187700000000   0.4356026600000000  0.8712053200000001  0.0593187700000000   0.4356026600000000  0.5643973400000000  0.0593187700000000   0.1287946800000000  0.5643973400000000  0.0593187700000000   0.7760759200000000  0.5521518500000000  0.3467311500000000   0.7760759200000000  0.2239240800000000  0.3467311500000000   0.4478481500000000  0.2239240800000000  0.3467311500000000   0.2239240800000000  0.4478481500000000  0.8467311500000000   0.2239240800000000  0.7760759200000000  0.8467311500000000   0.5521518500000000  0.7760759200000000  0.8467311500000000   0.6666666700000000  0.3333333300000000  0.0206165300000000   0.3333333300000000  0.6666666700000000  0.5206165300000001   0.0000000000000000  0.0000000000000000  0.5003900000000000   0.0000000000000000  0.0000000000000000  0.0003900000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     2 0.000 0.000 0.000