# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a52652bd-ec8a-47be-88e5-961849348942/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 Al4(B2O5)3 / R3 (146) / materials id 31408](https://mdr.nims.go.jp/datasets/848899af-9998-4ccc-93cd-f2dbbca3d424) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 90O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 36B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 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 Al O B 1.0 11.4734675300000006 0.0000000000000000 0.0000000000000000 -5.7367337599999999 9.9363143500000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5034569500000003 Al O B 12 45 18Direct 0.6666666700000000 0.3333333300000000 0.3309041100000000 0.9235061100000000 0.3576401000000000 0.2732557100000000 0.9756932400000000 0.2325326800000000 0.9399223800000001 0.1008006500000000 0.4098272200000000 0.6065890500000000 0.3333333300000000 0.6666666700000000 0.6642374500000000 0.5901727800000001 0.6909734300000000 0.6065890500000000 0.6423599000000000 0.5658660099999999 0.2732557100000000 0.7674673200000000 0.7431605600000000 0.9399223800000001 0.0000000000000000 0.0000000000000000 0.9975707800000000 0.2568394400000000 0.0243067600000000 0.9399223800000001 0.3090265700000000 0.8991993500000000 0.6065890500000000 0.4341339900000000 0.0764938900000000 0.2732557100000000 0.8252583600000000 0.2023643700000000 0.0976448800000000 0.1309689600000000 0.2895606400000000 0.7643115400000000 0.0437726900000000 0.5080749800000000 0.4309782100000000 0.0273469800000000 0.8669368000000000 0.4724968200000000 0.7997298600000000 0.4937435000000000 0.8058301500000000 0.1729231600000000 0.6393196800000001 0.1391634900000000 0.9419679200000000 0.8454221600000000 0.8174967000000000 0.8212444999999999 0.4298790900000000 0.1508300300000000 0.2367875800000000 0.7246987499999999 0.4841633700000000 0.7846310900000000 0.2968168700000000 0.4715586400000000 0.0365164700000000 0.1544808800000000 0.1382253100000000 0.1788524500000000 0.5487022499999998 0.8048919800000001 0.0523107000000000 0.4031929300000000 0.0714066000000000 0.9301404000000000 0.3157844200000000 0.7380732600000000 0.0175489100000000 0.2810226400000000 0.4047399300000000 0.4919250200000000 0.5356977000000001 0.4309782100000000 0.7976356300000000 0.6228939800000000 0.0976448800000000 0.7104393600000001 0.8414083100000000 0.7643115400000000 0.6940136500000000 0.2002701400000000 0.8058301500000000 0.4663965300000000 0.8270768400000000 0.1391634900000000 0.8395898300000000 0.9726530200000000 0.4724968200000000 0.6086345799999999 0.1787555000000000 0.1508300300000000 0.4879111700000000 0.7632124200000000 0.4841633700000000 0.9034542400000000 0.0580320800000000 0.8174967000000000 0.4512977500000000 0.6301502000000000 0.8048919800000001 0.7031831300000000 0.4878142100000000 0.4715586400000000 0.8455191200000001 0.8820355800000000 0.1382253100000000 0.7189773600000000 0.7365262699999999 0.4047399300000000 0.5968070700000000 0.6491177500000000 0.0714066000000000 0.6842155800000000 0.6143559700000000 0.7380732600000000 0.1585916900000000 0.8690310400000000 0.7643115400000000 0.4643023000000000 0.9562273100000001 0.4309782100000000 0.3771060200000000 0.1747416400000000 0.0976448800000000 0.3606803200000000 0.5336034700000001 0.1391634900000000 0.1330632000000000 0.1604101700000000 0.4724968200000000 0.5062565000000000 0.3059863500000000 0.8058301500000000 0.2753012500000000 0.5120888300000002 0.4841633700000000 0.1545778400000000 0.0965457600000000 0.8174967000000000 0.5701209100000000 0.3913654200000000 0.1508300300000000 0.1179644200000000 0.9634835300000000 0.1382253100000000 0.3698498000000000 0.8211475500000001 0.8048919800000001 0.5121857900000000 0.2153689100000000 0.4715586400000000 0.3856440300000000 0.0698596000000000 0.7380732600000000 0.2634737300000000 0.9824510900000000 0.4047399300000000 0.3508822500000000 0.9476893000000000 0.0714066000000000 0.8024182500000000 0.2733947300000000 0.6734388600000000 0.0599386000000000 0.1956902000000000 0.3401055200000000 0.1376431300000000 0.5309150800000000 0.0067721900000000 0.0424492100000000 0.8587624400000000 0.6840782000000001 0.8079042200000000 0.5170201000000000 0.0174115300000000 0.1496465700000000 0.6242174600000000 0.3507448600000000 0.4690849200000000 0.6067280600000000 0.0067721900000000 0.7266052700000001 0.5290235400000001 0.6734388600000000 0.8043098000000000 0.8642484100000000 0.3401055200000000 0.7091158700000000 0.1920957800000000 0.0174115300000000 0.4745708900000000 0.8503534300000000 0.3507448600000000 0.8163132399999999 0.9575507900000000 0.6840782000000001 0.1357515900000000 0.9400614000000000 0.3401055200000000 0.3932719400000000 0.8623568699999999 0.0067721900000000 0.4709764600000000 0.1975817500000000 0.6734388600000000 0.3757825400000000 0.5254291099999999 0.3507448600000000 0.1412375600000000 0.1836867600000000 0.6840782000000001 0.4829799000000000 0.2908841300000000 0.0174115300000000vasp-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 2 3 0.000 0.000 0.000