# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d1548a4-bef7-4952-9f43-78ed6c8d4727/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 Al2O3 / P2/c (13) / materials id 759943](https://mdr.nims.go.jp/datasets/dd39dbb7-b7a7-4ba5-a6ac-54f9b7a830ef) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 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 Al O 1.0 5.6206559599999997 0.0000000000000000 0.0018234000000000 0.0000000000000000 5.6207955500000004 0.0000000000000000 -5.2686750599999996 0.0000000000000000 23.4499164600000007 Al O 32 48Direct 0.6906800300000000 0.7660638000000000 0.2086230200000000 0.9633852200000000 0.7293278200000000 0.9586018300000000 0.8212109599999999 0.7747781499999999 0.0790456200000000 0.3293003600000000 0.7743359400000001 0.0798380000000000 0.3093199700000000 0.7660638000000000 0.2913769800000000 0.1787890400000000 0.7747781499999999 0.4209543800000000 0.6706996400000000 0.7743359400000001 0.4201620000000000 0.6238643300000000 0.7410130300000000 0.6249906900000000 0.0366147800000000 0.7293278200000000 0.5413981700000000 0.5000000000000000 0.7331632900000000 0.7500000000000000 0.3761356700000000 0.7410130300000000 0.8750093100000000 0.1511279400000000 0.9809939900000000 0.6708833400000001 0.8488720600000000 0.9809939900000000 0.8291166599999999 0.1511279400000000 0.0190060100000000 0.1708833400000000 0.8488720600000000 0.0190060100000000 0.3291166600000000 0.0366147800000000 0.2706721800000000 0.0413981700000000 0.3761356700000000 0.2589869700000000 0.3750093100000000 0.6906800300000000 0.2339362000000000 0.7086230200000000 0.6706996400000000 0.2256640600000000 0.9201620000000000 0.3293003600000000 0.2256640600000000 0.5798380000000001 0.9633852200000000 0.2706721800000000 0.4586018300000000 0.3093199700000000 0.2339362000000000 0.7913769800000000 0.5000000000000000 0.2668367100000000 0.2500000000000000 0.6238643300000000 0.2589869700000000 0.1249906900000000 0.1787890400000000 0.2252218500000000 0.9209543800000000 0.8212109599999999 0.2252218500000000 0.5790456200000000 0.8490762400000000 0.5116649799999999 0.3297966800000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.1509237600000000 0.5116649799999999 0.1702033200000000 0.8490762400000000 0.4883350200000000 0.8297966800000001 0.1509237600000000 0.4883350200000000 0.6702033199999999 0.7485669100000000 0.7302011500000001 0.0019686500000000 0.2582419500000000 0.7314586300000000 0.0022407600000000 0.9220696600000000 0.7644414600000000 0.1651928200000000 0.3833283700000000 0.7643783500000000 0.1624874800000000 0.2514330900000000 0.7302011500000001 0.4980313500000000 0.7417580500000001 0.7314586300000000 0.4977592400000000 0.3953404200000000 0.7347154499999999 0.6680366400000000 0.9303266000000000 0.7350862499999999 0.6618776800000000 0.6046595800000000 0.7347154499999999 0.8319633600000000 0.0696734000000000 0.7350862499999999 0.8381223200000000 0.0779303400000000 0.7644414600000000 0.3348071800000000 0.6166716300000000 0.7643783500000000 0.3375125200000000 0.5837514100000001 0.9871379400000000 0.0880886800000000 0.9190665600000000 0.0014199600000000 0.9151729200000001 0.2673276300000000 0.9792361100000000 0.7479550699999999 0.7326723700000000 0.9792361100000000 0.7520449300000001 0.9190665600000000 0.9985800400000000 0.4151729200000000 0.4162485900000000 0.9871379400000000 0.4119113200000000 0.0809334400000000 0.9985800400000000 0.0848270800000000 0.7326723700000000 0.0207638900000000 0.2520449300000000 0.4162485900000000 0.0128620600000000 0.9119113200000000 0.0809334400000000 0.0014199600000000 0.5848270799999999 0.5837514100000001 0.0128620600000000 0.5880886800000000 0.2673276300000000 0.0207638900000000 0.2479550700000000 0.7417580500000001 0.2685413700000000 0.9977592400000000 0.0696734000000000 0.2649137500000000 0.3381223200000000 0.3833283700000000 0.2356216500000000 0.6624874800000000 0.6166716300000000 0.2356216500000000 0.8375125200000000 0.2582419500000000 0.2685413700000000 0.5022407600000001 0.6046595800000000 0.2652845500000000 0.3319633600000000 0.9220696600000000 0.2355585400000000 0.6651928200000000 0.9303266000000000 0.2649137500000000 0.1618776800000000 0.2514330900000000 0.2697988500000000 0.9980313500000000 0.0779303400000000 0.2355585400000000 0.8348071800000000 0.7485669100000000 0.2697988500000000 0.5019686500000000 0.3953404200000000 0.2652845500000000 0.1680366400000000 0.2670532100000000 0.5113159199999999 0.2478095900000000 0.5777135099999999 0.4720851400000000 0.5819571200000000 0.0834923300000000 0.4651375600000000 0.5875046500000001 0.4222864900000000 0.4720851400000000 0.9180428800000000 0.7329467900000000 0.5113159199999999 0.2521904100000000 0.0834923300000000 0.5348624400000002 0.0875046500000000 0.4222864900000000 0.5279148600000000 0.4180428800000000 0.9165076700000000 0.5348624400000002 0.4124953500000000 0.7329467900000000 0.4886840800000000 0.7521904100000000 0.2670532100000000 0.4886840800000000 0.7478095900000000 0.9165076700000000 0.4651375600000000 0.9124953500000000 0.5777135099999999 0.5279148600000000 0.0819571200000000vasp-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 4 4 1 0.000 0.000 0.000