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blokhin/miner_bandgaps.md

Created February 7, 2016 13:31
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Simple ab initio materials data mining: band gap
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miner_bandgaps.md
Formula (per cell) Band gap, eV Master output
Rh5(1) 0.04 espresso-4.1.1/examples/CLS_FS_example/reference/rh011surf.scf.out
Al5H(1) 0.14 espresso-4.1.1/examples/example12/reference/AlwireH.scf.out
As2(1) 0.25 espresso-5.1.1/PW/tests/vc-relax3.ref
Ni slab(1) 0.29 espresso-4.1.1/examples/dipole_example/reference/ni+co.scf.out
Rh slab(1) 0.3 espresso-4.1.1/examples/CLS_IS_example/reference/rh011slab.scf.out
Ge2(1) 0.44 espresso-5.1.1/PW/tests/paw-vcbfgs.ref
Pt4(1) 0.53 espresso-4.1.1/examples/example22/reference/pt4.out
SnO2(2) 0.61 rutile-OER-master/supporting-data/SnO2/ground/ground.o255939
LiFe4P4O16(1) 2.19 VASP/pmg.xml
TiPbO3(1) 2.68 debian_wheesy_data/example04/reference/chg.out
NaCl(32) 4.32 VASP/DFPT.xml
NH4(1) 14.62 espresso-5.1.1/PW/tests/cluster4.ref
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