# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9ce123f-069b-4526-9de3-3bef041e96ff/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 As2Pb2S5 / P2_1 (4) / materials id 608653](https://mdr.nims.go.jp/datasets/8446d269-8619-4611-98ef-aa58a643ad0b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 32Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 80S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 375.246300 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 As Pb S 1.0 7.8054471100000002 0.0000000000000000 0.0243775100000000 0.0000000000000000 25.6005781500000005 0.0000000000000000 0.0316370200000000 0.0000000000000000 8.1907038599999993 As Pb S 16 16 40Direct 0.9501782500000000 0.4512269800000000 0.0646972300000000 0.2010020000000000 0.3495485100000000 0.8694074899999999 0.0618141200000000 0.9599178300000000 0.3826880800000000 0.6075037000000000 0.3625409300000000 0.1276812700000000 0.9381858800000000 0.4599178300000000 0.6173119200000000 0.4463348200000000 0.6419955800000000 0.6482618499999999 0.0498217500000000 0.9512269800000001 0.9353027700000001 0.3924963000000000 0.8625409300000000 0.8723187299999999 0.6099175900000000 0.3536799700000000 0.5564919300000000 0.7989980000000000 0.8495485100000000 0.1305925100000000 0.3900824100000000 0.8536799700000000 0.4435080700000000 0.4424859300000000 0.6341743799999999 0.1297664000000000 0.5536651800000000 0.1419955800000000 0.3517381500000000 0.8650907400000000 0.2354338400000000 0.3798870400000000 0.5575140700000000 0.1341743800000000 0.8702335999999999 0.1349092600000000 0.7354338400000000 0.6201129599999999 0.0092630800000000 0.5938798900000000 0.8822995300000001 0.2917171400000000 0.2274699900000000 0.1066011200000000 0.4798698900000000 0.9980312700000000 0.1293622500000000 0.7082828600000000 0.7274699900000000 0.8933988800000000 0.9907369200000000 0.0938798900000000 0.1177004700000000 0.6913084700000001 0.7260926800000000 0.3724012900000000 0.5081610700000000 0.4984499000000000 0.3761872500000000 0.0132771700000000 0.5934809599999999 0.3714730200000000 0.8355892600000000 0.2536325700000000 0.8636030800000000 0.1644107400000000 0.7536325699999999 0.1363969200000000 0.4918389300000000 0.9984499000000000 0.6238127500000000 0.1706163700000000 0.3725848500000000 0.3664794900000000 0.5201301100000000 0.4980312700000000 0.8706377500000000 0.3086915300000000 0.2260926800000000 0.6275987100000000 0.9867228300000001 0.0934809600000000 0.6285269800000000 0.8293836300000000 0.8725848500000000 0.6335205100000000 0.8913870100000000 0.9828606800000000 0.1585938200000000 0.1091907800000000 0.4845457100000000 0.4111644200000000 0.5392119900000000 0.8015087599999999 0.6170747100000000 0.6019209400000001 0.6124801799999999 0.8968942800000000 0.3904300900000000 0.1104614900000000 0.6620918099999999 0.4459329500000000 0.3018323200000000 0.8683758100000000 0.6095699100000000 0.6104614900000001 0.3379081900000000 0.7662345100000000 0.5305143400000000 0.6218724500000000 0.2435188200000000 0.9015530899999999 0.6520133200000000 0.9451354700000000 0.8092599000000000 0.9109167700000000 0.6142546799999999 0.9186609500000000 0.8776133900000000 0.0805644100000000 0.1801344800000000 0.8778522800000000 0.5880616900000000 0.9147795200000000 0.3847341200000000 0.2791635900000000 0.6940722200000000 0.8277417600000000 0.4119383100000000 0.4147795200000000 0.6152658799999999 0.2055871000000000 0.0235787600000000 0.8878963700000000 0.0986787900000000 0.1821910500000000 0.3749718900000000 0.7603801800000000 0.4044032400000000 0.9102215100000000 0.2656731600000000 0.5644859000000000 0.1245066400000000 0.4607880100000000 0.3015087600000000 0.3829252900000000 0.9447104700000000 0.8077988800000000 0.3439917000000000 0.9194355900000000 0.6801344800000000 0.1221477200000000 0.7564811800000000 0.4015530900000000 0.3479866800000000 0.7201065600000001 0.1947133600000000 0.5824742800000000 0.0548645300000000 0.3092599000000000 0.0890832300000000 0.3980790600000000 0.1124801800000000 0.1031057200000000 0.7145968700000001 0.0710250400000000 0.3724724400000000 0.2854031300000000 0.5710250400000000 0.6275275600000000 0.5540670500000000 0.8018323199999999 0.1316241900000000 0.3857453200000000 0.4186609500000000 0.1223866100000000 0.9013212100000000 0.6821910500000000 0.6250281100000000 0.7208364100000000 0.1940722200000000 0.1722582400000000 0.1086129900000000 0.4828606800000000 0.8414061800000000 0.0552895300000000 0.3077988800000000 0.6560083000000000 0.7343268400000000 0.0644859000000000 0.8754933600000000 0.2337654900000000 0.0305143400000000 0.3781275500000000 0.7944129000000000 0.5235787599999999 0.1121036300000000 0.2396198200000000 0.9044032399999999 0.0897784900000000 0.2798934400000000 0.6947133599999999 0.4175257200000000 0.8908092200000000 0.9845457100000000 0.5888355800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 375.246300 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 2 0.000 0.000 0.000