# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57dd96dc-d6ff-44a4-8ccf-6617eeff0794/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 Pb13(Br3O5)2 / C2/c (15) / materials id 622491](https://mdr.nims.go.jp/datasets/bbebae16-034c-4ce7-82a7-67b667bf385f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 52Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 24Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 40O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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/POSCAR-unitcell Pb Br O 1.0 16.4210366199999989 0.0000000000000000 0.0222296100000000 0.0000000000000000 7.1386475300000001 0.0000000000000000 -3.6072845400000002 0.0000000000000000 23.6508814899999997 Pb Br O 52 24 40Direct 0.2331546300000000 0.3994906600000000 0.9377658000000000 0.0833549100000000 0.9253057300000000 0.1327345600000000 0.1763072000000000 0.5615441900000000 0.6502566200000000 0.0000000000000000 0.2319203800000000 0.2500000000000000 0.0833549100000000 0.0746942700000000 0.6327345600000001 0.3956872100000000 0.7157049600000001 0.7087494100000000 0.0475248900000000 0.2437200100000000 0.0112218900000000 0.4166450900000000 0.5746942700000000 0.8672654399999999 0.3655244900000000 0.5817297500000000 0.0826642900000000 0.1043127900000000 0.7842950399999999 0.2912505900000000 0.3236928000000000 0.9384558100000000 0.3497433800000000 0.1763072000000000 0.4384558100000000 0.1502566200000000 0.2331546300000000 0.6005093400000000 0.4377658000000000 0.1043127900000000 0.2157049600000000 0.7912505900000000 0.3956872100000000 0.2842950400000000 0.2087494100000000 0.4524751100000000 0.2562799900000000 0.9887781100000000 0.1344755100000000 0.9182702500000000 0.9173357100000000 0.5000000000000000 0.2680796200000000 0.7500000000000000 0.2668453700000000 0.1005093400000000 0.0622342000000000 0.4166450900000000 0.4253057300000000 0.3672654400000000 0.0475248900000000 0.7562799900000000 0.5112218900000001 0.4524751100000000 0.7437200100000000 0.4887781100000000 0.1344755100000000 0.0817297500000000 0.4173357100000000 0.3236928000000000 0.0615441900000000 0.8497433800000000 0.3655244900000000 0.4182702500000000 0.5826642900000000 0.2668453700000000 0.8994906600000000 0.5622342000000000 0.7331546300000000 0.8994906600000000 0.9377658000000000 0.5833549099999999 0.4253057300000000 0.1327345600000000 0.6763072000000000 0.0615441900000000 0.6502566200000000 0.5000000000000000 0.7319203800000000 0.2500000000000000 0.5833549099999999 0.5746942700000000 0.6327345600000001 0.8956872100000000 0.2157049600000000 0.7087494100000000 0.5475248900000000 0.7437200100000000 0.0112218900000000 0.9166450900000001 0.0746942700000000 0.8672654399999999 0.8655244900000000 0.0817297500000000 0.0826642900000000 0.6043127900000000 0.2842950400000000 0.2912505900000000 0.8236928000000000 0.4384558100000000 0.3497433800000000 0.6763072000000000 0.9384558100000000 0.1502566200000000 0.7331546300000000 0.1005093400000000 0.4377658000000000 0.6043127900000000 0.7157049600000001 0.7912505900000000 0.8956872100000000 0.7842950399999999 0.2087494100000000 0.9524751100000000 0.7562799900000000 0.9887781100000000 0.6344755100000000 0.4182702500000000 0.9173357100000000 0.0000000000000000 0.7680796200000000 0.7500000000000000 0.7668453700000000 0.6005093400000000 0.0622342000000000 0.9166450900000001 0.9253057300000000 0.3672654400000000 0.5475248900000000 0.2562799900000000 0.5112218900000001 0.9524751100000000 0.2437200100000000 0.4887781100000000 0.6344755100000000 0.5817297500000000 0.4173357100000000 0.8236928000000000 0.5615441900000000 0.8497433800000000 0.8655244900000000 0.9182702500000000 0.5826642900000000 0.7668453700000000 0.3994906600000000 0.5622342000000000 0.4700017600000000 0.0261005200000000 0.1324129900000000 0.1856241100000000 0.1720317400000000 0.2515162600000000 0.0299982400000000 0.5261005200000000 0.3675870100000000 0.1856241100000000 0.8279682600000000 0.7515162600000000 0.4700017600000000 0.9738994800000000 0.6324129900000000 0.3387896800000000 0.8377920100000000 0.9599282099999999 0.3387896800000000 0.1622079900000000 0.4599282100000000 0.1612103200000000 0.3377920100000000 0.5400717900000001 0.1612103200000000 0.6622079900000000 0.0400717900000000 0.0299982400000000 0.4738994800000000 0.8675870100000000 0.3143758900000000 0.6720317400000000 0.2484837400000000 0.3143758900000000 0.3279682600000000 0.7484837400000000 0.9700017600000000 0.5261005200000000 0.1324129900000000 0.6856241100000000 0.6720317400000000 0.2515162600000000 0.5299982400000001 0.0261005200000000 0.3675870100000000 0.6856241100000000 0.3279682600000000 0.7515162600000000 0.9700017600000000 0.4738994800000000 0.6324129900000000 0.8387896800000000 0.3377920100000000 0.9599282099999999 0.8387896800000000 0.6622079900000000 0.4599282100000000 0.6612103200000000 0.8377920100000000 0.5400717900000001 0.6612103200000000 0.1622079900000000 0.0400717900000000 0.5299982400000001 0.9738994800000000 0.8675870100000000 0.8143758900000000 0.1720317400000000 0.2484837400000000 0.8143758900000000 0.8279682600000000 0.7484837400000000 0.3282580500000000 0.6550213300000001 0.5184686600000000 0.1717419500000000 0.8449786699999999 0.4815313400000000 0.3047715600000000 0.6480755700000000 0.6352632899999999 0.0239775900000000 0.0092046300000000 0.3174176300000000 0.1952284400000000 0.8519244300000000 0.3647367100000000 0.0239775900000000 0.9907953700000000 0.8174176300000000 0.4906582900000000 0.5090266400000000 0.5582865200000000 0.4760224100000000 0.4907953700000000 0.6825823700000000 0.1413700700000000 0.8116236200000000 0.5982752099999999 0.3047715600000000 0.3519244300000000 0.1352632900000000 0.1952284400000000 0.1480755700000000 0.8647367100000000 0.3586299300000000 0.3116236200000000 0.9017247900000001 0.3282580500000000 0.3449786700000000 0.0184686600000000 0.4760224100000000 0.5092046299999999 0.1825823700000000 0.1717419500000000 0.1550213300000000 0.9815313400000000 0.3586299300000000 0.6883763800000000 0.4017247900000000 0.4906582900000000 0.4909733600000000 0.0582865200000000 0.1413700700000000 0.1883763800000000 0.0982752100000000 0.0093417100000000 0.0090266400000000 0.9417134800000000 0.0093417100000000 0.9909733600000000 0.4417134800000000 0.8282580500000000 0.1550213300000000 0.5184686600000000 0.6717419499999999 0.3449786700000000 0.4815313400000000 0.8047715600000001 0.1480755700000000 0.6352632899999999 0.5239775900000000 0.5092046299999999 0.3174176300000000 0.6952284399999999 0.3519244300000000 0.3647367100000000 0.5239775900000000 0.4907953700000000 0.8174176300000000 0.9906582900000001 0.0090266400000000 0.5582865200000000 0.9760224100000000 0.9907953700000000 0.6825823700000000 0.6413700700000000 0.3116236200000000 0.5982752099999999 0.8047715600000001 0.8519244300000000 0.1352632900000000 0.6952284399999999 0.6480755700000000 0.8647367100000000 0.8586299300000000 0.8116236200000000 0.9017247900000001 0.8282580500000000 0.8449786699999999 0.0184686600000000 0.9760224100000000 0.0092046300000000 0.1825823700000000 0.6717419499999999 0.6550213300000001 0.9815313400000000 0.8586299300000000 0.1883763800000000 0.4017247900000000 0.9906582900000001 0.9909733600000000 0.0582865200000000 0.6413700700000000 0.6883763800000000 0.0982752100000000 0.5093417099999999 0.5090266400000000 0.9417134800000000 0.5093417099999999 0.4909733600000000 0.4417134800000000vasp-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 1 3 1 0.000 0.000 0.000