# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91fb578d-787a-4996-b8cc-841bf1f01efa/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 Tl2S / R3 (146) / materials id 667](https://mdr.nims.go.jp/datasets/d55e571c-9619-4a7a-b2ea-89e7845b3954) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 27S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 54Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 S Tl 1.0 12.0841852099999993 -0.0000008800000000 0.0000000000000000 -6.0420918300000004 10.4652118099999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.6977176199999988 S Tl 27 54Direct 0.3427570600000000 0.0096004200000000 0.3132409100000000 0.6668433600000000 0.6572429399999999 0.3132409100000000 0.9903995799999999 0.3331566400000000 0.3132409100000000 0.3420215500000000 0.3432314300000000 0.0274373900000000 0.0012099000000000 0.6579784500000000 0.0274373900000000 0.6567685700000000 0.9987901000000000 0.0274373900000000 0.3333333300000000 0.6666666700000000 0.3069651200000000 0.3333333300000000 0.6666666700000000 0.9746193200000000 0.3333333300000000 0.6666666700000000 0.7013885000000000 0.0094237300000000 0.3429337500000000 0.6465742400000001 0.3335100200000000 0.9905762700000000 0.6465742400000001 0.6570662500000000 0.6664899799999999 0.6465742400000001 0.0086882200000000 0.6765647600000000 0.3607707300000000 0.6678765600000001 0.9913117800000000 0.3607707300000000 0.3234352400000000 0.3321234400000000 0.3607707300000000 0.0000000000000000 0.0000000000000000 0.6402984500000000 0.0000000000000000 0.0000000000000000 0.3079526600000000 0.0000000000000000 0.0000000000000000 0.0347218400000000 0.6760904000000000 0.6762670800000000 0.9799075700000000 0.0001766900000000 0.3239096000000000 0.9799075700000000 0.3237329200000000 0.9998233100000000 0.9799075700000000 0.6753548800000000 0.0098980900000000 0.6941040600000000 0.3345432300000000 0.3246451200000000 0.6941040600000000 0.9901019100000000 0.6654567700000000 0.6941040600000000 0.6666666700000000 0.3333333300000000 0.9736317900000000 0.6666666700000000 0.3333333300000000 0.6412859900000000 0.6666666700000000 0.3333333300000000 0.3680551700000000 0.5310014700000000 0.0914163200000000 0.4394928900000000 0.9085836800000000 0.4395851400000000 0.4394928900000000 0.5604148600000001 0.4689985300000000 0.4394928900000000 0.2081218300000000 0.4612869900000000 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0.8747885000000000 0.7946203300000000 0.4185393400000000 0.2053796700000000 0.0801681700000000 0.4185393400000000 0.9198318300000000 0.1252115000000000 0.4185393400000000 0.8721797400000000 0.7977665600000000 0.7527613900000000 0.2022334400000000 0.0744131900000000 0.7527613900000000 0.9255868100000000 0.1278202600000000 0.7527613900000000 0.7602895700000000 0.9020837500000000 0.5656041700000001 0.1417941700000000 0.2397104300000000 0.5656041700000001 0.0979162500000000 0.8582058299999999 0.5656041700000001 0.7585686400000000 0.8945237699999999 0.2357785500000000 0.1359551200000000 0.2414313600000000 0.2357785500000000 0.1054762300000000 0.8640448800000000 0.2357785500000000 0.4647299200000000 0.2598348600000000 0.2546876700000000 0.7951049299999999 0.5352700800000000 0.2546876700000000 0.7401651400000000 0.2048950700000000 0.2546876700000000 0.8643348000000000 0.7580829800000000 0.1061595600000000 0.2419170200000000 0.1062518100000000 0.1061595600000000 0.8937481899999999 0.1356652000000000 0.1061595600000000 0.5414551700000000 0.1279536600000000 0.7518726700000000 0.8720463400000000 0.4135015100000000 0.7518726700000000 0.5864984900000000 0.4585448300000000 0.7518726700000000 0.5388463999999999 0.1310998900000000 0.0860947200000000 0.8689001100000000 0.4077465200000000 0.0860947200000000 0.5922534800000000 0.4611536000000000 0.0860947200000000 0.4269562400000000 0.2354170800000000 0.8989375100000000 0.8084608400000000 0.5730437600000000 0.8989375100000000 0.7645829200000001 0.1915391600000000 0.8989375100000000 0.4252353100000000 0.2278571100000000 0.5691118800000000 0.8026217900000000 0.5747646900000001 0.5691118800000000 0.7721428900000000 0.1973782100000000 0.5691118800000000 0.1313965900000000 0.5931682000000000 0.5880210000000000 0.4617715900000000 0.8686034100000000 0.5880210000000000 0.4068318000000000 0.5382284100000000 0.5880210000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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