# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3ccf959-c4c7-4a99-a927-ce2bdd1a8f38/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 Tm3B5O12 / Pmna (53) / materials id 558534](https://mdr.nims.go.jp/datasets/0c3f5300-f775-4f51-be22-00ddbdfe0242)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 4 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Tm 168.93000000 9.00000000 PAW_PBE Tm_3 20Jan2003 20B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48O 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 Tm B O 1.0 12.7411010600000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.5652286499999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.4039948399999993 Tm B O 12 20 48Direct 0.8645378900000000 0.9978171500000000 0.8060177600000000 0.6321239300000000 0.0000000000000000 0.0000000000000000 0.1354621100000000 0.0021828500000000 0.1939822400000000 0.1354621100000000 0.9978171500000000 0.8060177600000000 0.1321239300000000 0.0000000000000000 0.5000000000000000 0.3645378900000000 0.9978171500000000 0.6939822400000000 0.3645378900000000 0.0021828500000000 0.3060177600000000 0.8645378900000000 0.0021828500000000 0.1939822400000000 0.3678760700000000 0.0000000000000000 0.0000000000000000 0.8678760700000000 0.0000000000000000 0.5000000000000000 0.6354621100000000 0.0021828500000000 0.3060177600000000 0.6354621100000000 0.9978171500000000 0.6939822400000000 0.1616953400000000 0.5000000000000000 0.0000000000000000 0.2979724200000000 0.5327210600000001 0.1507375200000000 0.7979724200000000 0.4672789400000000 0.6507375200000001 0.7020275800000000 0.4672789400000000 0.8492624799999999 0.5000000000000000 0.4568217700000000 0.3732089700000000 0.6616953400000001 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5431782300000000 0.6267910300000000 0.0000000000000000 0.5431782300000000 0.8732089700000000 0.5000000000000000 0.5365038799999999 0.8504750000000000 0.2020275800000000 0.5327210600000001 0.3492624800000000 0.3383046600000000 0.5000000000000000 0.5000000000000000 0.8383046600000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.4634961200000000 0.3504750000000000 0.0000000000000000 0.5365038799999999 0.6495250000000000 0.7979724200000000 0.5327210600000001 0.3492624800000000 0.2020275800000000 0.4672789400000000 0.6507375200000001 0.5000000000000000 0.4634961200000000 0.1495250000000000 0.2979724200000000 0.4672789400000000 0.8492624799999999 0.7020275800000000 0.5327210600000001 0.1507375200000000 0.0000000000000000 0.4568217700000000 0.1267910300000000 0.7667238100000000 0.3071597500000000 0.9357137600000001 0.7667238100000000 0.6928402499999999 0.0642862400000000 0.4038830300000000 0.3343623000000000 0.4253152900000000 0.5000000000000000 0.7619919200000000 0.3598944400000000 0.5000000000000000 0.2380080800000000 0.6401055600000001 0.5949066900000000 0.3375156800000000 0.8549095000000000 0.5949066900000000 0.6624843200000000 0.1450905000000000 0.0000000000000000 0.6965426200000000 0.7610644799999999 0.7959443600000000 0.2198512000000000 0.3482918000000000 0.0949066900000000 0.6624843200000000 0.3549095000000000 0.0000000000000000 0.3034573800000000 0.2389355200000000 0.2667238100000000 0.3071597500000000 0.5642862399999999 0.7332761900000000 0.6928402499999999 0.4357137600000000 0.4050933100000000 0.3375156800000000 0.8549095000000000 0.2040556400000000 0.7801488000000000 0.6517082000000001 0.7500000000000000 0.6603560399999999 0.2500000000000000 0.5961169700000000 0.3343623000000000 0.4253152900000000 0.7332761900000000 0.3071597500000000 0.5642862399999999 0.0949066900000000 0.3375156800000000 0.6450905000000000 0.7040556400000000 0.2198512000000000 0.1517082000000000 0.9050933100000000 0.6624843200000000 0.3549095000000000 0.7500000000000000 0.3396439600000000 0.7500000000000000 0.2959443600000000 0.2198512000000000 0.1517082000000000 0.0961169700000000 0.6656377000000000 0.9253152900000000 0.4050933100000000 0.6624843200000000 0.1450905000000000 0.2500000000000000 0.6603560399999999 0.2500000000000000 0.4038830300000000 0.6656377000000000 0.5746847100000000 0.0000000000000000 0.7619919200000000 0.1401055600000000 0.2332761900000000 0.6928402499999999 0.0642862400000000 0.5000000000000000 0.6965426200000000 0.7389355200000001 0.9050933100000000 0.3375156800000000 0.6450905000000000 0.5000000000000000 0.2415456700000000 0.0693610500000000 0.5961169700000000 0.6656377000000000 0.5746847100000000 0.0000000000000000 0.2380080800000000 0.8598944400000000 0.2959443600000000 0.7801488000000000 0.8482918000000000 0.9038830300000000 0.6656377000000000 0.9253152900000000 0.7959443600000000 0.7801488000000000 0.6517082000000001 0.5000000000000000 0.3034573800000000 0.2610644800000000 0.0000000000000000 0.7584543300000000 0.5693610499999999 0.2332761900000000 0.3071597500000000 0.9357137600000001 0.0961169700000000 0.3343623000000000 0.0746847100000000 0.5000000000000000 0.7584543300000000 0.9306389500000000 0.0000000000000000 0.2415456700000000 0.4306389500000000 0.2500000000000000 0.3396439600000000 0.7500000000000000 0.2040556400000000 0.2198512000000000 0.3482918000000000 0.7040556400000000 0.7801488000000000 0.8482918000000000 0.2667238100000000 0.6928402499999999 0.4357137600000000 0.9038830300000000 0.3343623000000000 0.0746847100000000vasp-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 2 4 2 0.000 0.000 0.000