# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be27ee3d-d352-429e-89b0-75cabd7e87b8/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 CsReBrCl3 / Ama2 (40) / materials id 568854](https://mdr.nims.go.jp/datasets/d1caa9a5-d629-4147-9dbb-15a90a65ab67) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 24Re 186.20700000 13.00000000 PAW_PBE Re_pv 06Sep2000 24Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 72Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 Re Br Cl 1.0 10.7868071400000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.1562204499999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.1101011199999995 Cs Re Br Cl 12 12 12 36Direct 0.7500000000000000 0.1823158200000000 0.6154365200000000 0.5000000000000000 0.0000000000000000 0.0038717700000000 0.7500000000000000 0.9019902600000000 0.3925694900000000 0.2500000000000000 0.8176841800000000 0.6154365200000000 0.0000000000000000 0.0000000000000000 0.0038717700000000 0.2500000000000000 0.0980097400000000 0.3925694900000000 0.7500000000000000 0.6823158200000000 0.1154365200000000 0.5000000000000000 0.5000000000000000 0.5038717700000002 0.7500000000000000 0.4019902600000000 0.8925694900000000 0.2500000000000000 0.3176841800000000 0.1154365200000000 0.0000000000000000 0.5000000000000000 0.5038717700000002 0.2500000000000000 0.5980097400000000 0.8925694900000000 0.7500000000000000 0.8608606300000000 0.7761956000000000 0.6358556500000000 0.2179055900000000 0.2302835300000000 0.8641443500000000 0.2179055900000000 0.2302835300000000 0.1358556500000000 0.7820944100000000 0.2302835300000000 0.2500000000000000 0.1391393700000000 0.7761956000000000 0.3641443500000000 0.7820944100000000 0.2302835300000000 0.7500000000000000 0.3608606300000000 0.2761956000000000 0.6358556500000000 0.7179055900000000 0.7302835300000000 0.8641443500000000 0.7179055900000000 0.7302835300000000 0.1358556500000000 0.2820944100000000 0.7302835300000000 0.2500000000000000 0.6391393700000000 0.2761956000000000 0.3641443500000000 0.2820944100000000 0.7302835300000000 0.2500000000000000 0.9326223000000000 0.1836709800000000 0.4860617400000000 0.1355990200000000 0.7780158600000000 0.9860617400000000 0.8644009800000000 0.7780158600000000 0.0139382600000000 0.1355990200000000 0.7780158600000000 0.5139382600000000 0.8644009800000000 0.7780158600000000 0.7500000000000000 0.0673777000000000 0.1836709800000000 0.2500000000000000 0.4326223000000000 0.6836709800000000 0.4860617400000000 0.6355990200000000 0.2780158600000000 0.9860617400000000 0.3644009800000000 0.2780158600000000 0.0139382600000000 0.6355990200000000 0.2780158600000000 0.5139382600000000 0.3644009800000000 0.2780158600000000 0.7500000000000000 0.5673777000000000 0.6836709800000000 0.1014506700000000 0.8472846600000000 0.3786858600000000 0.8971196299999999 0.7527147300000000 0.5725843200000000 0.3971196300000000 0.2472852700000000 0.5725843200000000 0.0726387100000000 0.1353424600000000 0.2007892700000000 0.5726387100000000 0.8646575400000001 0.2007892700000000 0.6014506700000000 0.1527153400000000 0.3786858600000000 0.7500000000000000 0.0326661100000000 0.8351059400000000 0.8985493300000000 0.1527153400000000 0.3786858600000000 0.4273612900000000 0.1353424600000000 0.2007892700000000 0.1028803700000000 0.2472852700000000 0.5725843200000000 0.2500000000000000 0.9673338900000000 0.8351059400000000 0.7500000000000000 0.3397471200000000 0.4387915500000000 0.3985493300000000 0.8472846600000000 0.3786858600000000 0.7500000000000000 0.9384057099999999 0.6323505100000000 0.2500000000000000 0.6602528800000000 0.4387915500000000 0.9273612900000000 0.8646575400000001 0.2007892700000000 0.2500000000000000 0.0615942900000000 0.6323505100000000 0.6028803700000001 0.7527147300000000 0.5725843200000000 0.1014506700000000 0.3472846600000000 0.8786858600000000 0.8971196299999999 0.2527147300000000 0.0725843200000000 0.3971196300000000 0.7472852700000000 0.0725843200000000 0.0726387100000000 0.6353424599999999 0.7007892700000000 0.5726387100000000 0.3646575400000000 0.7007892700000000 0.6014506700000000 0.6527153400000000 0.8786858600000000 0.7500000000000000 0.5326661100000001 0.3351059400000000 0.8985493300000000 0.6527153400000000 0.8786858600000000 0.4273612900000000 0.6353424599999999 0.7007892700000000 0.1028803700000000 0.7472852700000000 0.0725843200000000 0.2500000000000000 0.4673338900000000 0.3351059400000000 0.7500000000000000 0.8397471200000000 0.9387915500000000 0.3985493300000000 0.3472846600000000 0.8786858600000000 0.7500000000000000 0.4384057100000000 0.1323505100000000 0.2500000000000000 0.1602528800000000 0.9387915500000000 0.9273612900000000 0.3646575400000000 0.7007892700000000 0.2500000000000000 0.5615942899999999 0.1323505100000000 0.6028803700000001 0.2527147300000000 0.0725843200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 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 1 1 0.000 0.000 0.000