# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc79fbc9-2377-4304-8cfa-c47fb5be1ee5/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 CsBa2Br5 / P2_1/c (14) / materials id 541722](https://mdr.nims.go.jp/datasets/d354a231-530f-4829-9fc0-33e8a7c64bfa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  80</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 = 286.413400     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 Ba Cs Br   1.0     9.9116600699999999    0.0000000000000000    0.0132928000000000     0.0000000000000000    8.6141308599999995    0.0000000000000000    -0.0429055200000000    0.0000000000000000   13.7533843699999991 Ba Cs Br   8   4  20Direct   0.4999338600000000  0.0288448800000000  0.1768506400000000   0.5000661399999999  0.5288448800000001  0.3231493600000000   0.5000661399999999  0.9711551200000000  0.8231493599999999   0.4999338600000000  0.4711551200000000  0.6768506400000001   0.7486242000000001  0.5710296500000001  0.0079389700000000   0.2513758000000000  0.0710296500000000  0.4920610300000000   0.2513758000000000  0.4289703500000000  0.9920610300000000   0.7486242000000001  0.9289703499999999  0.5079389700000000   0.9893308600000000  0.0569710800000000  0.1661557200000000   0.0106691400000000  0.5569710800000001  0.3338442800000000   0.0106691400000000  0.9430289200000000  0.8338442800000000   0.9893308600000000  0.4430289200000000  0.6661557200000000   0.7159098400000000  0.9530129000000001  0.0021307300000000   0.2840901600000000  0.4530129000000000  0.4978692700000000   0.2840901600000000  0.0469871000000000  0.9978692700000000   0.7159098400000000  0.5469870999999999  0.5021307300000000   0.2732099300000000  0.3079343900000000  0.2195019400000000   0.7267900700000001  0.8079343900000000  0.2804980600000000   0.7267900700000001  0.6920656100000000  0.7804980600000000   0.2732099300000000  0.1920656100000000  0.7195019400000000   0.5403074500000000  0.1642376100000000  0.4011331300000000   0.4596925500000000  0.6642376100000000  0.0988668700000000   0.4596925500000000  0.8357623900000000  0.5988668699999999   0.5403074500000000  0.3357623900000000  0.9011331300000001   0.7117926299999999  0.3334599300000000  0.1867749000000000   0.2882073700000000  0.8334599300000000  0.3132251000000000   0.2882073700000000  0.6665400699999999  0.8132251000000000   0.7117926299999999  0.1665400700000000  0.6867749000000001   0.9610878899999999  0.1769142100000000  0.4193161400000000   0.0389121100000000  0.6769142100000001  0.0806838600000000   0.0389121100000000  0.8230857900000000  0.5806838599999999   0.9610878899999999  0.3230857900000000  0.9193161400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     1 0.000 0.000 0.000