# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a8405f5-0e2a-4e9d-b92a-af5a16ea25f1/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 Al3Bi5I12 / Pnma (62) / materials id 645326](https://mdr.nims.go.jp/datasets/f0dc2cde-7d01-4d0a-a215-bead9f936358) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 20Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 48I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 312.390000 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 Al Bi I 1.0 21.7326344099999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.5642144599999988 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0601091700000005 Al Bi I 12 20 48Direct 0.5765406300000000 0.2500000000000000 0.4581997800000000 0.1325568900000000 0.5376164400000000 0.6759263000000000 0.1325568900000000 0.9623835600000000 0.6759263000000000 0.8674431100000000 0.4623835600000000 0.3240737000000000 0.0765406300000000 0.2500000000000000 0.0418002200000000 0.6325568900000000 0.9623835600000000 0.8240737000000000 0.3674431100000000 0.4623835600000000 0.1759263000000000 0.8674431100000000 0.0376164400000000 0.3240737000000000 0.9234593700000000 0.7500000000000000 0.9581997799999999 0.6325568900000000 0.5376164400000000 0.8240737000000000 0.3674431100000000 0.0376164400000000 0.1759263000000000 0.4234593700000000 0.7500000000000000 0.5418002200000001 0.7165672199999999 0.6574236200000000 0.4090921700000000 0.8310342900000001 0.7500000000000000 0.4072310700000000 0.7834327800000001 0.3425763800000000 0.9090921700000000 0.7834327800000001 0.1574236200000000 0.9090921700000000 0.2406390900000000 0.2500000000000000 0.2711035100000000 0.3749452500000000 0.2500000000000000 0.4037856400000000 0.2165672200000000 0.8425763800000000 0.0909078300000000 0.1689657100000000 0.2500000000000000 0.5927689300000001 0.6689657099999999 0.2500000000000000 0.9072310700000000 0.2165672200000000 0.6574236200000000 0.0909078300000000 0.2593609100000000 0.7500000000000000 0.7711035100000000 0.6250547500000000 0.7500000000000000 0.5962143600000001 0.7165672199999999 0.8425763800000000 0.4090921700000000 0.7406390899999999 0.2500000000000000 0.2288964900000000 0.2834327800000000 0.3425763800000000 0.5909078300000000 0.7593609100000001 0.7500000000000000 0.7288964900000000 0.1250547500000000 0.7500000000000000 0.9037856399999999 0.2834327800000000 0.1574236200000000 0.5909078300000000 0.3310342900000000 0.7500000000000000 0.0927689300000000 0.8749452500000000 0.2500000000000000 0.0962143600000000 0.0045094300000000 0.7500000000000000 0.1875464500000000 0.1379564800000000 0.8542526400000000 0.4767041500000000 0.5954641800000000 0.4274302700000000 0.9776996000000000 0.6462671600000001 0.3594866100000000 0.4917195900000000 0.9045358200000000 0.5725697300000000 0.4776996000000000 0.4954905700000000 0.2500000000000000 0.6875464499999999 0.6379564799999999 0.6457473600000000 0.0232958500000000 0.4045358200000000 0.9274302700000000 0.0223004000000000 0.9954905700000000 0.2500000000000000 0.8124535500000000 0.5954641800000000 0.0725697300000000 0.9776996000000000 0.3537328400000000 0.8594866100000000 0.5082804100000000 0.7593485100000000 0.4774765900000000 0.1967327800000000 0.7593485100000000 0.0225234100000000 0.1967327800000000 0.0954641800000000 0.0725697300000000 0.5223004000000000 0.0611349100000000 0.5744803500000000 0.9115545000000000 0.1379564800000000 0.6457473600000000 0.4767041500000000 0.1462671600000000 0.1405133900000000 0.0082804100000000 0.9045358200000000 0.9274302700000000 0.4776996000000000 0.8537328399999999 0.8594866100000000 0.9917195900000000 0.0611349100000000 0.9255196500000000 0.9115545000000000 0.4738245100000000 0.7500000000000000 0.8260949200000001 0.4045358200000000 0.5725697300000000 0.0223004000000000 0.2593485100000000 0.4774765900000000 0.3032672200000000 0.6379564799999999 0.8542526400000000 0.0232958500000000 0.0261754900000000 0.2500000000000000 0.3260949200000000 0.2406514900000000 0.5225234100000000 0.8032672199999999 0.5045094299999999 0.7500000000000000 0.3124535500000000 0.9388650900000000 0.0744803500000000 0.0884455000000000 0.2406514900000000 0.9774765900000000 0.8032672199999999 0.9738245100000000 0.7500000000000000 0.6739050799999999 0.0954641800000000 0.4274302700000000 0.5223004000000000 0.3537328400000000 0.6405133900000000 0.5082804100000000 0.3620435200000000 0.3542526400000000 0.9767041500000000 0.6462671600000001 0.1405133900000000 0.4917195900000000 0.4388650900000000 0.0744803500000000 0.4115545000000000 0.5611349100000000 0.5744803500000000 0.5884455000000000 0.9388650900000000 0.4255196500000000 0.0884455000000000 0.8620435200000001 0.1457473600000000 0.5232958500000000 0.5261754900000000 0.2500000000000000 0.1739050800000000 0.5611349100000000 0.9255196500000000 0.5884455000000000 0.7406514900000001 0.9774765900000000 0.6967327800000001 0.2593485100000000 0.0225234100000000 0.3032672200000000 0.8620435200000001 0.3542526400000000 0.5232958500000000 0.3620435200000000 0.1457473600000000 0.9767041500000000 0.4388650900000000 0.4255196500000000 0.4115545000000000 0.8537328399999999 0.6405133900000000 0.9917195900000000 0.7406514900000001 0.5225234100000000 0.6967327800000001 0.1462671600000000 0.3594866100000000 0.0082804100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 312.390000 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 1 2 0.000 0.000 0.000