Question: Determine the post-simulation atomic structure (final_atoms) for surface material Fe.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material ThSbRh.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material BaNaBr.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material B.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material Be2FeW.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material BaGaSb.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: Determine the post-simulation atomic structure (final_atoms) for surface material BeAlB.

In a tabular data structure, locate the cells that meet the requirements.

Determine the post-simulation atomic structure (final_atoms) for surface material {}.


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula Be2FeW?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula ErSbPd?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula BaGaSb?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula ThSbRh?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula B?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula BeAlB?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula BeTe?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula Fe?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula BaNaBr?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: What is the SCF valence band maximum (scf_vbm) of the material with formula CdO?

In a tabular data structure, locate the cells that meet the requirements.

What is the SCF valence band maximum (scf_vbm) of the material with formula {}?


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: Report the surface conduction band minimum (surf_cbm) of surface structure Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP.

In a tabular data structure, locate the cells that meet the requirements.

Report the surface conduction band minimum (surf_cbm) of surface structure {}.


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material ErSbPd and having a Fermi energy level of 1.88141586?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material CdSe and having a Fermi energy level of -3.16052641?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BaGaSb and having a Fermi energy level of 0.5073935?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BeAlB and having a Fermi energy level of -2.37028591?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material Be2FeW and having a Fermi energy level of 1.76310067?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BaNaBr and having a Fermi energy level of -0.37049381?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material AlAs and having a Fermi energy level of -0.9288966?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material ThSbRh and having a Fermi energy level of 2.70629021?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BAs and having a Fermi energy level of 0.55853852?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: What is the final energy (final_energy) for surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP when composed of material BeTe and having a Fermi energy level of -2.48784608?

In a tabular data structure, locate the cells that meet the requirements.

What is the final energy (final_energy) for surface structure {} when composed of material {} and having a Fermi energy level of {}?


Question: Determine the surface energy (surf_en) for material BeTe with surface identifier Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[8.00292141, 0.0, 0.0], [0.0, 5.65892, 0.0], [0.0, 0.0, 24.00438212]], 'coords': [[0.99999982, 0.625, 0.04167423], [0.49999991, 0.625, 0.20837134], [0.0, 0.625, 0.37506845], [0.74999996, 0.125, 0.12502279], [0.25000004, 0.125, 0.29171989], [0.75000013, 0.125, 0.458417], [0.24999987, 0.125, 0.12502279], [0.74999996, 0.125, 0.29171989], [0.25000004, 0.125, 0.458417], [0.49999991, 0.625, 0.04167423], [0.0, 0.625, 0.20837134], [0.50000009, 0.625, 0.37506845], [0.24999987, 0.375, 0.04167423], [0.74999996, 0.375, 0.20837134], [0.25000004, 0.375, 0.37506845], [0.0, 0.875, 0.12502279], [0.50000009, 0.875, 0.29171989], [1.8e-07, 0.875, 0.458417], [0.49999991, 0.875, 0.12502279], [0.0, 0.875, 0.29171989], [0.50000009, 0.875, 0.458417], [0.74999996, 0.375, 0.04167423], [0.25000004, 0.375, 0.20837134], [0.75000013, 0.375, 0.37506845]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te'], 'abc': [8.00292, 5.65892, 24.00438], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material CdSe with surface identifier Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[7.54784, 0.0, 0.0], [0.0, 7.13617, 0.0], [0.0, 0.0, 20.71552]], 'coords': [[0.08333333, 0.56260745, 0.05259052], [0.58333333, 0.56260745, 0.15777156], [0.08333333, 0.56260745, 0.26295261], [0.58333333, 0.56260745, 0.36813365], [0.41666667, 0.06260745, 0.05259052], [0.91666667, 0.06260745, 0.15777156], [0.41666667, 0.06260745, 0.26295261], [0.91666667, 0.06260745, 0.36813365], [0.08333333, 0.93739255, 0.05259052], [0.58333333, 0.93739255, 0.15777156], [0.08333333, 0.93739255, 0.26295261], [0.58333333, 0.93739255, 0.36813365], [0.41666667, 0.43739255, 0.05259052], [0.91666667, 0.43739255, 0.15777156], [0.41666667, 0.43739255, 0.26295261], [0.91666667, 0.43739255, 0.36813365]], 'elements': ['Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'], 'abc': [7.54784, 7.13617, 20.71552], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material BAs with surface identifier Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[6.81157377, 0.0, 0.0], [0.0, 4.81651, 0.0], [0.0, 0.0, 25.62314753]], 'coords': [[0.49999972, 0.375, 0.03322964], [0.0, 0.375, 0.16614799], [0.50000028, 0.375, 0.29906634], [5.5e-07, 0.375, 0.43198469], [0.24999959, 0.875, 0.09968881], [0.74999986, 0.875, 0.23260716], [0.25000014, 0.875, 0.36552552], [0.75000041, 0.875, 0.49844387], [0.74999986, 0.875, 0.09968881], [0.25000014, 0.875, 0.23260716], [0.75000041, 0.875, 0.36552552], [0.25000069, 0.875, 0.49844387], [0.99999945, 0.375, 0.03322964], [0.49999972, 0.375, 0.16614799], [0.0, 0.375, 0.29906634], [0.50000028, 0.375, 0.43198469], [0.74999931, 0.625, 0.03322964], [0.24999959, 0.625, 0.16614799], [0.74999986, 0.625, 0.29906634], [0.25000014, 0.625, 0.43198469], [0.49999972, 0.125, 0.09968881], [0.0, 0.125, 0.23260716], [0.50000028, 0.125, 0.36552552], [5.5e-07, 0.125, 0.49844387], [0.99999945, 0.125, 0.09968881], [0.49999972, 0.125, 0.23260716], [0.0, 0.125, 0.36552552], [0.50000028, 0.125, 0.49844387], [0.24999959, 0.625, 0.03322964], [0.74999986, 0.625, 0.16614799], [0.25000014, 0.625, 0.29906634], [0.75000041, 0.625, 0.43198469]], 'elements': ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [6.81157, 4.81651, 25.62315], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material BaGaSb with surface identifier Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[11.00553722, 0.0, 0.0], [0.0, 7.78209, 0.0], [0.0, 0.0, 28.50830583]], 'coords': [[0.04166666, 0.41666667, 0.14476756], [0.54166653, 0.41666667, 0.33779088], [0.0416664, 0.41666667, 0.5308142], [0.29166685, 0.91666667, 0.0482559], [0.79166672, 0.91666667, 0.24127922], [0.29166659, 0.91666667, 0.43430254], [0.79166672, 0.91666667, 0.0482559], [0.29166659, 0.91666667, 0.24127922], [0.79166647, 0.91666667, 0.43430254], [0.54166678, 0.41666667, 0.14476756], [0.04166666, 0.41666667, 0.33779088], [0.54166653, 0.41666667, 0.5308142], [0.04166691, 0.66666667, 0.0482559], [0.54166678, 0.66666667, 0.24127922], [0.04166666, 0.66666667, 0.43430254], [0.79166672, 0.16666667, 0.14476756], [0.29166659, 0.16666667, 0.33779088], [0.79166647, 0.16666667, 0.5308142], [0.29166685, 0.16666667, 0.14476756], [0.79166672, 0.16666667, 0.33779088], [0.29166659, 0.16666667, 0.5308142], [0.54166678, 0.66666667, 0.0482559], [0.04166666, 0.66666667, 0.24127922], [0.54166653, 0.66666667, 0.43430254], [0.29166685, 0.66666667, 0.14476756], [0.79166672, 0.66666667, 0.33779088], [0.29166659, 0.66666667, 0.5308142], [0.54166678, 0.16666667, 0.0482559], [0.04166666, 0.16666667, 0.24127922], [0.54166653, 0.16666667, 0.43430254], [0.04166691, 0.16666667, 0.0482559], [0.54166678, 0.16666667, 0.24127922], [0.04166666, 0.16666667, 0.43430254], [0.79166672, 0.66666667, 0.14476756], [0.29166659, 0.66666667, 0.33779088], [0.79166647, 0.66666667, 0.5308142]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb'], 'abc': [11.00554, 7.78209, 28.50831], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material BaNaBr with surface identifier Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[11.57031755, 0.0, 0.0], [0.0, 8.18145, 0.0], [0.0, 0.0, 23.57031755]], 'coords': [[0.2916666, 0.41666667, 0.18408194], [0.7916665, 0.41666667, 0.42952446], [0.54166676, 0.91666667, 0.06136068], [0.04166666, 0.91666667, 0.3068032], [0.04166666, 0.91666667, 0.06136068], [0.54166655, 0.91666667, 0.3068032], [0.79166671, 0.41666667, 0.18408194], [0.2916666, 0.41666667, 0.42952446], [0.54166676, 0.66666667, 0.18408194], [0.04166666, 0.66666667, 0.42952446], [0.79166671, 0.16666667, 0.06136068], [0.2916666, 0.16666667, 0.3068032], [0.29166682, 0.16666667, 0.06136068], [0.79166671, 0.16666667, 0.3068032], [0.04166666, 0.66666667, 0.18408194], [0.54166655, 0.66666667, 0.42952446], [0.29166682, 0.66666667, 0.06136068], [0.79166671, 0.66666667, 0.3068032], [0.04166666, 0.16666667, 0.18408194], [0.54166655, 0.16666667, 0.42952446], [0.54166676, 0.16666667, 0.18408194], [0.04166666, 0.16666667, 0.42952446], [0.79166671, 0.66666667, 0.06136068], [0.2916666, 0.66666667, 0.3068032]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'], 'abc': [11.57032, 8.18145, 23.57032], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material AlAs with surface identifier Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[8.09651407, 0.0, 0.0], [0.0, 5.7251, 0.0], [0.0, 0.0, 24.1447711]], 'coords': [[0.9999995, 0.625, 0.04191648], [0.49999975, 0.625, 0.20958248], [0.0, 0.625, 0.37724848], [0.74999987, 0.125, 0.12574948], [0.25000013, 0.125, 0.29341548], [0.75000038, 0.125, 0.46108148], [0.24999962, 0.125, 0.12574948], [0.74999987, 0.125, 0.29341548], [0.25000013, 0.125, 0.46108148], [0.49999975, 0.625, 0.04191648], [0.0, 0.625, 0.20958248], [0.50000025, 0.625, 0.37724848], [0.74999987, 0.875, 0.04191648], [0.25000013, 0.875, 0.20958248], [0.75000038, 0.875, 0.37724848], [0.49999975, 0.375, 0.12574948], [0.0, 0.375, 0.29341548], [0.50000025, 0.375, 0.46108148], [0.0, 0.375, 0.12574948], [0.50000025, 0.375, 0.29341548], [5e-07, 0.375, 0.46108148], [0.24999962, 0.875, 0.04191648], [0.74999987, 0.875, 0.20958248], [0.25000013, 0.875, 0.37724848]], 'elements': ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [8.09651, 5.7251, 24.14477], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material ThSbRh with surface identifier Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[9.52008972, 0.0, 0.0], [0.0, 6.73172, 0.0], [0.0, 0.0, 26.28013458]], 'coords': [[0.04166669, 0.66666667, 0.0452817], [0.54166668, 0.66666667, 0.22640884], [0.04166667, 0.66666667, 0.40753598], [0.79166667, 0.16666667, 0.13584527], [0.29166666, 0.16666667, 0.31697241], [0.79166664, 0.16666667, 0.49809956], [0.29166669, 0.16666667, 0.13584527], [0.79166667, 0.16666667, 0.31697241], [0.29166666, 0.16666667, 0.49809956], [0.54166668, 0.66666667, 0.0452817], [0.04166667, 0.66666667, 0.22640884], [0.54166665, 0.66666667, 0.40753598], [0.29166669, 0.66666667, 0.13584527], [0.79166667, 0.66666667, 0.31697241], [0.29166666, 0.66666667, 0.49809956], [0.54166668, 0.16666667, 0.0452817], [0.04166667, 0.16666667, 0.22640884], [0.54166665, 0.16666667, 0.40753598], [0.04166669, 0.16666667, 0.0452817], [0.54166668, 0.16666667, 0.22640884], [0.04166667, 0.16666667, 0.40753598], [0.79166667, 0.66666667, 0.13584527], [0.29166666, 0.66666667, 0.31697241], [0.79166664, 0.66666667, 0.49809956], [0.79166667, 0.91666667, 0.0452817], [0.29166666, 0.91666667, 0.22640884], [0.79166664, 0.91666667, 0.40753598], [0.54166668, 0.41666667, 0.13584527], [0.04166667, 0.41666667, 0.31697241], [0.54166665, 0.41666667, 0.49809956], [0.04166667, 0.41666667, 0.13584527], [0.54166665, 0.41666667, 0.31697241], [0.04166664, 0.41666667, 0.49809956], [0.29166669, 0.91666667, 0.0452817], [0.79166667, 0.91666667, 0.22640884], [0.29166666, 0.91666667, 0.40753598]], 'elements': ['Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh'], 'abc': [9.52009, 6.73172, 26.28013], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material ErSbPd with surface identifier Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[9.26564442, 0.0, 0.0], [0.0, 6.5518, 0.0], [0.0, 0.0, 25.89846663]], 'coords': [[0.04166621, 0.66666667, 0.04472107], [0.54166645, 0.66666667, 0.22360508], [0.04166669, 0.66666667, 0.40248909], [0.79166657, 0.16666667, 0.13416307], [0.29166681, 0.16666667, 0.31304709], [0.79166704, 0.16666667, 0.4919311], [0.29166633, 0.16666667, 0.13416307], [0.79166657, 0.16666667, 0.31304709], [0.29166681, 0.16666667, 0.4919311], [0.54166645, 0.66666667, 0.04472107], [0.04166669, 0.66666667, 0.22360508], [0.54166692, 0.66666667, 0.40248909], [0.79166657, 0.66666667, 0.13416307], [0.29166681, 0.66666667, 0.31304709], [0.79166704, 0.66666667, 0.4919311], [0.04166621, 0.16666667, 0.04472107], [0.54166645, 0.16666667, 0.22360508], [0.04166669, 0.16666667, 0.40248909], [0.54166645, 0.16666667, 0.04472107], [0.04166669, 0.16666667, 0.22360508], [0.54166692, 0.16666667, 0.40248909], [0.29166633, 0.66666667, 0.13416307], [0.79166657, 0.66666667, 0.31304709], [0.29166681, 0.66666667, 0.4919311], [0.04166669, 0.91666667, 0.13416307], [0.54166692, 0.91666667, 0.31304709], [0.04166716, 0.91666667, 0.4919311], [0.29166633, 0.41666667, 0.04472107], [0.79166657, 0.41666667, 0.22360508], [0.29166681, 0.41666667, 0.40248909], [0.79166657, 0.41666667, 0.04472107], [0.29166681, 0.41666667, 0.22360508], [0.79166704, 0.41666667, 0.40248909], [0.54166645, 0.91666667, 0.13416307], [0.04166669, 0.91666667, 0.31304709], [0.54166692, 0.91666667, 0.4919311]], 'elements': ['Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'], 'abc': [9.26564, 6.5518, 25.89847], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material BeAlB with surface identifier Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[7.02517658, 0.0, 0.0], [0.0, 4.96755, 0.0], [0.0, 0.0, 26.05035316]], 'coords': [[0.54166689, 0.66666667, 0.10112876], [0.04166665, 0.66666667, 0.23596719], [0.5416664, 0.66666667, 0.37080562], [0.04166616, 0.66666667, 0.50564405], [0.79166725, 0.16666667, 0.03370955], [0.29166701, 0.16666667, 0.16854798], [0.79166677, 0.16666667, 0.30338641], [0.29166652, 0.16666667, 0.43822484], [0.29166701, 0.16666667, 0.03370955], [0.79166677, 0.16666667, 0.16854798], [0.29166652, 0.16666667, 0.30338641], [0.79166628, 0.16666667, 0.43822484], [0.04166713, 0.66666667, 0.10112876], [0.54166689, 0.66666667, 0.23596719], [0.04166665, 0.66666667, 0.37080562], [0.5416664, 0.66666667, 0.50564405], [0.79166725, 0.66666667, 0.03370955], [0.29166701, 0.66666667, 0.16854798], [0.79166677, 0.66666667, 0.30338641], [0.29166652, 0.66666667, 0.43822484], [0.54166689, 0.16666667, 0.10112876], [0.04166665, 0.16666667, 0.23596719], [0.5416664, 0.16666667, 0.37080562], [0.04166616, 0.16666667, 0.50564405], [0.04166713, 0.16666667, 0.10112876], [0.54166689, 0.16666667, 0.23596719], [0.04166665, 0.16666667, 0.37080562], [0.5416664, 0.16666667, 0.50564405], [0.29166701, 0.66666667, 0.03370955], [0.79166677, 0.66666667, 0.16854798], [0.29166652, 0.66666667, 0.30338641], [0.79166628, 0.66666667, 0.43822484], [0.54166689, 0.91666667, 0.03370955], [0.04166665, 0.91666667, 0.16854798], [0.5416664, 0.91666667, 0.30338641], [0.04166616, 0.91666667, 0.43822484], [0.29166701, 0.41666667, 0.10112876], [0.79166677, 0.41666667, 0.23596719], [0.29166652, 0.41666667, 0.37080562], [0.79166628, 0.41666667, 0.50564405], [0.79166677, 0.41666667, 0.10112876], [0.29166652, 0.41666667, 0.23596719], [0.79166628, 0.41666667, 0.37080562], [0.29166604, 0.41666667, 0.50564405], [0.04166713, 0.91666667, 0.03370955], [0.54166689, 0.91666667, 0.16854798], [0.04166665, 0.91666667, 0.30338641], [0.5416664, 0.91666667, 0.43822484]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'], 'abc': [7.02518, 4.96755, 26.05035], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: Determine the surface energy (surf_en) for material Be2FeW with surface identifier Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP and initial atomic structure {'lattice_mat': [[7.87350673, 0.0, 0.0], [0.0, 5.56741, 0.0], [0.0, 0.0, 23.81026009]], 'coords': [[4.2e-07, 0.625, 0.04133463], [0.50000021, 0.625, 0.20667316], [0.0, 0.625, 0.37201169], [0.50000021, 0.375, 0.12400389], [0.0, 0.375, 0.28934242], [0.49999979, 0.375, 0.45468095], [0.7500001, 0.125, 0.12400389], [0.2499999, 0.125, 0.28934242], [0.74999969, 0.125, 0.45468095], [0.7500001, 0.875, 0.04133463], [0.2499999, 0.875, 0.20667316], [0.74999969, 0.875, 0.37201169], [0.25000031, 0.125, 0.12400389], [0.7500001, 0.125, 0.28934242], [0.2499999, 0.125, 0.45468095], [0.25000031, 0.875, 0.04133463], [0.7500001, 0.875, 0.20667316], [0.2499999, 0.875, 0.37201169], [0.50000021, 0.625, 0.04133463], [0.0, 0.625, 0.20667316], [0.49999979, 0.625, 0.37201169], [0.0, 0.375, 0.12400389], [0.49999979, 0.375, 0.28934242], [0.99999958, 0.375, 0.45468095], [0.7500001, 0.625, 0.12400389], [0.2499999, 0.625, 0.28934242], [0.74999969, 0.625, 0.45468095], [4.2e-07, 0.125, 0.04133463], [0.50000021, 0.125, 0.20667316], [0.0, 0.125, 0.37201169], [0.50000021, 0.125, 0.04133463], [0.0, 0.125, 0.20667316], [0.49999979, 0.125, 0.37201169], [0.25000031, 0.625, 0.12400389], [0.7500001, 0.625, 0.28934242], [0.2499999, 0.625, 0.45468095], [0.7500001, 0.375, 0.04133463], [0.2499999, 0.375, 0.20667316], [0.74999969, 0.375, 0.37201169], [0.50000021, 0.875, 0.12400389], [0.0, 0.875, 0.28934242], [0.49999979, 0.875, 0.45468095], [0.0, 0.875, 0.12400389], [0.49999979, 0.875, 0.28934242], [0.99999958, 0.875, 0.45468095], [0.25000031, 0.375, 0.04133463], [0.7500001, 0.375, 0.20667316], [0.2499999, 0.375, 0.37201169]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'], 'abc': [7.87351, 5.56741, 23.81026], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface energy (surf_en) for material {} with surface identifier {} and initial atomic structure {}.


Question: For surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of AlAs and exhibiting a surface valence band maximum of -1.1452?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of ErSbPd and exhibiting a surface valence band maximum of 1.8401?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of BeAlB and exhibiting a surface valence band maximum of -2.3172?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of BeTe and exhibiting a surface valence band maximum of -2.7186?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of Be2FeW and exhibiting a surface valence band maximum of 1.728?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of BaNaBr and exhibiting a surface valence band maximum of -0.38?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of CdSe and exhibiting a surface valence band maximum of -3.3758?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of ThSbRh and exhibiting a surface valence band maximum of 2.6047?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of BaGaSb and exhibiting a surface valence band maximum of 0.4946?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: For surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP, what is the SCF valence band maximum (scf_vbm) if composed of BAs and exhibiting a surface valence band maximum of 0.3432?

In a tabular data structure, locate the cells that meet the requirements.

For surface structure {}, what is the SCF valence band maximum (scf_vbm) if composed of {} and exhibiting a surface valence band maximum of {}?


Question: Calculate the conduction band minimum (surf_cbm) for material BaNaBr and surface Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 2.6008476062636388.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material ErSbPd and surface Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 3.907142236189986.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material BaGaSb and surface Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 2.711958186340195.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material BeAlB and surface Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 26.95001607174691.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material Be2FeW and surface Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 4.90124480902507.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material BAs and surface Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 5.1871295219855.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material AlAs and surface Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 6.10832787371113.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material CdSe and surface Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 5.845589339104237.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material ThSbRh and surface Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 3.8725956694557992.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: Calculate the conduction band minimum (surf_cbm) for material BeTe and surface Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP when the average maximum potential is 13.323995191034284.

In a tabular data structure, locate the cells that meet the requirements.

Calculate the conduction band minimum (surf_cbm) for material {} and surface {} when the average maximum potential is {}.


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeAlB when the SCF conduction band minimum is 7.286?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ThSbRh when the SCF conduction band minimum is 7.767?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BAs when the SCF conduction band minimum is 5.697?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of CdSe when the SCF conduction band minimum is 0.423?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaGaSb when the SCF conduction band minimum is 2.149?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of AlAs when the SCF conduction band minimum is 3.495?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaNaBr when the SCF conduction band minimum is 1.315?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeTe when the SCF conduction band minimum is 4.428?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ErSbPd when the SCF conduction band minimum is 6.88?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: What is the Fermi energy level (efermi) of surface Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of Be2FeW when the SCF conduction band minimum is 6.93?

In a tabular data structure, locate the cells that meet the requirements.

What is the Fermi energy level (efermi) of surface {} composed of {} when the SCF conduction band minimum is {}?


Question: For the surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula BaGaSb, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[11.00553722, 0.0, 0.0], [0.0, 7.78209, 0.0], [0.0, 0.0, 28.50830583]], 'coords': [[0.04166666, 0.41666667, 0.14476756], [0.54166653, 0.41666667, 0.33779088], [0.0416664, 0.41666667, 0.5308142], [0.29166685, 0.91666667, 0.0482559], [0.79166672, 0.91666667, 0.24127922], [0.29166659, 0.91666667, 0.43430254], [0.79166672, 0.91666667, 0.0482559], [0.29166659, 0.91666667, 0.24127922], [0.79166647, 0.91666667, 0.43430254], [0.54166678, 0.41666667, 0.14476756], [0.04166666, 0.41666667, 0.33779088], [0.54166653, 0.41666667, 0.5308142], [0.04166691, 0.66666667, 0.0482559], [0.54166678, 0.66666667, 0.24127922], [0.04166666, 0.66666667, 0.43430254], [0.79166672, 0.16666667, 0.14476756], [0.29166659, 0.16666667, 0.33779088], [0.79166647, 0.16666667, 0.5308142], [0.29166685, 0.16666667, 0.14476756], [0.79166672, 0.16666667, 0.33779088], [0.29166659, 0.16666667, 0.5308142], [0.54166678, 0.66666667, 0.0482559], [0.04166666, 0.66666667, 0.24127922], [0.54166653, 0.66666667, 0.43430254], [0.29166685, 0.66666667, 0.14476756], [0.79166672, 0.66666667, 0.33779088], [0.29166659, 0.66666667, 0.5308142], [0.54166678, 0.16666667, 0.0482559], [0.04166666, 0.16666667, 0.24127922], [0.54166653, 0.16666667, 0.43430254], [0.04166691, 0.16666667, 0.0482559], [0.54166678, 0.16666667, 0.24127922], [0.04166666, 0.16666667, 0.43430254], [0.79166672, 0.66666667, 0.14476756], [0.29166659, 0.66666667, 0.33779088], [0.79166647, 0.66666667, 0.5308142]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb'], 'abc': [11.00554, 7.78209, 28.50831], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula BaNaBr, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[11.57031755, 0.0, 0.0], [0.0, 8.18145, 0.0], [0.0, 0.0, 23.57031755]], 'coords': [[0.2916666, 0.41666667, 0.18408194], [0.7916665, 0.41666667, 0.42952446], [0.54166676, 0.91666667, 0.06136068], [0.04166666, 0.91666667, 0.3068032], [0.04166666, 0.91666667, 0.06136068], [0.54166655, 0.91666667, 0.3068032], [0.79166671, 0.41666667, 0.18408194], [0.2916666, 0.41666667, 0.42952446], [0.54166676, 0.66666667, 0.18408194], [0.04166666, 0.66666667, 0.42952446], [0.79166671, 0.16666667, 0.06136068], [0.2916666, 0.16666667, 0.3068032], [0.29166682, 0.16666667, 0.06136068], [0.79166671, 0.16666667, 0.3068032], [0.04166666, 0.66666667, 0.18408194], [0.54166655, 0.66666667, 0.42952446], [0.29166682, 0.66666667, 0.06136068], [0.79166671, 0.66666667, 0.3068032], [0.04166666, 0.16666667, 0.18408194], [0.54166655, 0.16666667, 0.42952446], [0.54166676, 0.16666667, 0.18408194], [0.04166666, 0.16666667, 0.42952446], [0.79166671, 0.66666667, 0.06136068], [0.2916666, 0.66666667, 0.3068032]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'], 'abc': [11.57032, 8.18145, 23.57032], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula BeAlB, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[7.02517658, 0.0, 0.0], [0.0, 4.96755, 0.0], [0.0, 0.0, 26.05035316]], 'coords': [[0.54166689, 0.66666667, 0.10112876], [0.04166665, 0.66666667, 0.23596719], [0.5416664, 0.66666667, 0.37080562], [0.04166616, 0.66666667, 0.50564405], [0.79166725, 0.16666667, 0.03370955], [0.29166701, 0.16666667, 0.16854798], [0.79166677, 0.16666667, 0.30338641], [0.29166652, 0.16666667, 0.43822484], [0.29166701, 0.16666667, 0.03370955], [0.79166677, 0.16666667, 0.16854798], [0.29166652, 0.16666667, 0.30338641], [0.79166628, 0.16666667, 0.43822484], [0.04166713, 0.66666667, 0.10112876], [0.54166689, 0.66666667, 0.23596719], [0.04166665, 0.66666667, 0.37080562], [0.5416664, 0.66666667, 0.50564405], [0.79166725, 0.66666667, 0.03370955], [0.29166701, 0.66666667, 0.16854798], [0.79166677, 0.66666667, 0.30338641], [0.29166652, 0.66666667, 0.43822484], [0.54166689, 0.16666667, 0.10112876], [0.04166665, 0.16666667, 0.23596719], [0.5416664, 0.16666667, 0.37080562], [0.04166616, 0.16666667, 0.50564405], [0.04166713, 0.16666667, 0.10112876], [0.54166689, 0.16666667, 0.23596719], [0.04166665, 0.16666667, 0.37080562], [0.5416664, 0.16666667, 0.50564405], [0.29166701, 0.66666667, 0.03370955], [0.79166677, 0.66666667, 0.16854798], [0.29166652, 0.66666667, 0.30338641], [0.79166628, 0.66666667, 0.43822484], [0.54166689, 0.91666667, 0.03370955], [0.04166665, 0.91666667, 0.16854798], [0.5416664, 0.91666667, 0.30338641], [0.04166616, 0.91666667, 0.43822484], [0.29166701, 0.41666667, 0.10112876], [0.79166677, 0.41666667, 0.23596719], [0.29166652, 0.41666667, 0.37080562], [0.79166628, 0.41666667, 0.50564405], [0.79166677, 0.41666667, 0.10112876], [0.29166652, 0.41666667, 0.23596719], [0.79166628, 0.41666667, 0.37080562], [0.29166604, 0.41666667, 0.50564405], [0.04166713, 0.91666667, 0.03370955], [0.54166689, 0.91666667, 0.16854798], [0.04166665, 0.91666667, 0.30338641], [0.5416664, 0.91666667, 0.43822484]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'], 'abc': [7.02518, 4.96755, 26.05035], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula ThSbRh, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[9.52008972, 0.0, 0.0], [0.0, 6.73172, 0.0], [0.0, 0.0, 26.28013458]], 'coords': [[0.04166669, 0.66666667, 0.0452817], [0.54166668, 0.66666667, 0.22640884], [0.04166667, 0.66666667, 0.40753598], [0.79166667, 0.16666667, 0.13584527], [0.29166666, 0.16666667, 0.31697241], [0.79166664, 0.16666667, 0.49809956], [0.29166669, 0.16666667, 0.13584527], [0.79166667, 0.16666667, 0.31697241], [0.29166666, 0.16666667, 0.49809956], [0.54166668, 0.66666667, 0.0452817], [0.04166667, 0.66666667, 0.22640884], [0.54166665, 0.66666667, 0.40753598], [0.29166669, 0.66666667, 0.13584527], [0.79166667, 0.66666667, 0.31697241], [0.29166666, 0.66666667, 0.49809956], [0.54166668, 0.16666667, 0.0452817], [0.04166667, 0.16666667, 0.22640884], [0.54166665, 0.16666667, 0.40753598], [0.04166669, 0.16666667, 0.0452817], [0.54166668, 0.16666667, 0.22640884], [0.04166667, 0.16666667, 0.40753598], [0.79166667, 0.66666667, 0.13584527], [0.29166666, 0.66666667, 0.31697241], [0.79166664, 0.66666667, 0.49809956], [0.79166667, 0.91666667, 0.0452817], [0.29166666, 0.91666667, 0.22640884], [0.79166664, 0.91666667, 0.40753598], [0.54166668, 0.41666667, 0.13584527], [0.04166667, 0.41666667, 0.31697241], [0.54166665, 0.41666667, 0.49809956], [0.04166667, 0.41666667, 0.13584527], [0.54166665, 0.41666667, 0.31697241], [0.04166664, 0.41666667, 0.49809956], [0.29166669, 0.91666667, 0.0452817], [0.79166667, 0.91666667, 0.22640884], [0.29166666, 0.91666667, 0.40753598]], 'elements': ['Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh'], 'abc': [9.52009, 6.73172, 26.28013], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula BeTe, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[8.00292141, 0.0, 0.0], [0.0, 5.65892, 0.0], [0.0, 0.0, 24.00438212]], 'coords': [[0.99999982, 0.625, 0.04167423], [0.49999991, 0.625, 0.20837134], [0.0, 0.625, 0.37506845], [0.74999996, 0.125, 0.12502279], [0.25000004, 0.125, 0.29171989], [0.75000013, 0.125, 0.458417], [0.24999987, 0.125, 0.12502279], [0.74999996, 0.125, 0.29171989], [0.25000004, 0.125, 0.458417], [0.49999991, 0.625, 0.04167423], [0.0, 0.625, 0.20837134], [0.50000009, 0.625, 0.37506845], [0.24999987, 0.375, 0.04167423], [0.74999996, 0.375, 0.20837134], [0.25000004, 0.375, 0.37506845], [0.0, 0.875, 0.12502279], [0.50000009, 0.875, 0.29171989], [1.8e-07, 0.875, 0.458417], [0.49999991, 0.875, 0.12502279], [0.0, 0.875, 0.29171989], [0.50000009, 0.875, 0.458417], [0.74999996, 0.375, 0.04167423], [0.25000004, 0.375, 0.20837134], [0.75000013, 0.375, 0.37506845]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te'], 'abc': [8.00292, 5.65892, 24.00438], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula ErSbPd, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[9.26564442, 0.0, 0.0], [0.0, 6.5518, 0.0], [0.0, 0.0, 25.89846663]], 'coords': [[0.04166621, 0.66666667, 0.04472107], [0.54166645, 0.66666667, 0.22360508], [0.04166669, 0.66666667, 0.40248909], [0.79166657, 0.16666667, 0.13416307], [0.29166681, 0.16666667, 0.31304709], [0.79166704, 0.16666667, 0.4919311], [0.29166633, 0.16666667, 0.13416307], [0.79166657, 0.16666667, 0.31304709], [0.29166681, 0.16666667, 0.4919311], [0.54166645, 0.66666667, 0.04472107], [0.04166669, 0.66666667, 0.22360508], [0.54166692, 0.66666667, 0.40248909], [0.79166657, 0.66666667, 0.13416307], [0.29166681, 0.66666667, 0.31304709], [0.79166704, 0.66666667, 0.4919311], [0.04166621, 0.16666667, 0.04472107], [0.54166645, 0.16666667, 0.22360508], [0.04166669, 0.16666667, 0.40248909], [0.54166645, 0.16666667, 0.04472107], [0.04166669, 0.16666667, 0.22360508], [0.54166692, 0.16666667, 0.40248909], [0.29166633, 0.66666667, 0.13416307], [0.79166657, 0.66666667, 0.31304709], [0.29166681, 0.66666667, 0.4919311], [0.04166669, 0.91666667, 0.13416307], [0.54166692, 0.91666667, 0.31304709], [0.04166716, 0.91666667, 0.4919311], [0.29166633, 0.41666667, 0.04472107], [0.79166657, 0.41666667, 0.22360508], [0.29166681, 0.41666667, 0.40248909], [0.79166657, 0.41666667, 0.04472107], [0.29166681, 0.41666667, 0.22360508], [0.79166704, 0.41666667, 0.40248909], [0.54166645, 0.91666667, 0.13416307], [0.04166669, 0.91666667, 0.31304709], [0.54166692, 0.91666667, 0.4919311]], 'elements': ['Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'], 'abc': [9.26564, 6.5518, 25.89847], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula Be2FeW, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[7.87350673, 0.0, 0.0], [0.0, 5.56741, 0.0], [0.0, 0.0, 23.81026009]], 'coords': [[4.2e-07, 0.625, 0.04133463], [0.50000021, 0.625, 0.20667316], [0.0, 0.625, 0.37201169], [0.50000021, 0.375, 0.12400389], [0.0, 0.375, 0.28934242], [0.49999979, 0.375, 0.45468095], [0.7500001, 0.125, 0.12400389], [0.2499999, 0.125, 0.28934242], [0.74999969, 0.125, 0.45468095], [0.7500001, 0.875, 0.04133463], [0.2499999, 0.875, 0.20667316], [0.74999969, 0.875, 0.37201169], [0.25000031, 0.125, 0.12400389], [0.7500001, 0.125, 0.28934242], [0.2499999, 0.125, 0.45468095], [0.25000031, 0.875, 0.04133463], [0.7500001, 0.875, 0.20667316], [0.2499999, 0.875, 0.37201169], [0.50000021, 0.625, 0.04133463], [0.0, 0.625, 0.20667316], [0.49999979, 0.625, 0.37201169], [0.0, 0.375, 0.12400389], [0.49999979, 0.375, 0.28934242], [0.99999958, 0.375, 0.45468095], [0.7500001, 0.625, 0.12400389], [0.2499999, 0.625, 0.28934242], [0.74999969, 0.625, 0.45468095], [4.2e-07, 0.125, 0.04133463], [0.50000021, 0.125, 0.20667316], [0.0, 0.125, 0.37201169], [0.50000021, 0.125, 0.04133463], [0.0, 0.125, 0.20667316], [0.49999979, 0.125, 0.37201169], [0.25000031, 0.625, 0.12400389], [0.7500001, 0.625, 0.28934242], [0.2499999, 0.625, 0.45468095], [0.7500001, 0.375, 0.04133463], [0.2499999, 0.375, 0.20667316], [0.74999969, 0.375, 0.37201169], [0.50000021, 0.875, 0.12400389], [0.0, 0.875, 0.28934242], [0.49999979, 0.875, 0.45468095], [0.0, 0.875, 0.12400389], [0.49999979, 0.875, 0.28934242], [0.99999958, 0.875, 0.45468095], [0.25000031, 0.375, 0.04133463], [0.7500001, 0.375, 0.20667316], [0.2499999, 0.375, 0.37201169]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'], 'abc': [7.87351, 5.56741, 23.81026], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula AlAs, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[8.09651407, 0.0, 0.0], [0.0, 5.7251, 0.0], [0.0, 0.0, 24.1447711]], 'coords': [[0.9999995, 0.625, 0.04191648], [0.49999975, 0.625, 0.20958248], [0.0, 0.625, 0.37724848], [0.74999987, 0.125, 0.12574948], [0.25000013, 0.125, 0.29341548], [0.75000038, 0.125, 0.46108148], [0.24999962, 0.125, 0.12574948], [0.74999987, 0.125, 0.29341548], [0.25000013, 0.125, 0.46108148], [0.49999975, 0.625, 0.04191648], [0.0, 0.625, 0.20958248], [0.50000025, 0.625, 0.37724848], [0.74999987, 0.875, 0.04191648], [0.25000013, 0.875, 0.20958248], [0.75000038, 0.875, 0.37724848], [0.49999975, 0.375, 0.12574948], [0.0, 0.375, 0.29341548], [0.50000025, 0.375, 0.46108148], [0.0, 0.375, 0.12574948], [0.50000025, 0.375, 0.29341548], [5e-07, 0.375, 0.46108148], [0.24999962, 0.875, 0.04191648], [0.74999987, 0.875, 0.20958248], [0.25000013, 0.875, 0.37724848]], 'elements': ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [8.09651, 5.7251, 24.14477], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula CdSe, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[7.54784, 0.0, 0.0], [0.0, 7.13617, 0.0], [0.0, 0.0, 20.71552]], 'coords': [[0.08333333, 0.56260745, 0.05259052], [0.58333333, 0.56260745, 0.15777156], [0.08333333, 0.56260745, 0.26295261], [0.58333333, 0.56260745, 0.36813365], [0.41666667, 0.06260745, 0.05259052], [0.91666667, 0.06260745, 0.15777156], [0.41666667, 0.06260745, 0.26295261], [0.91666667, 0.06260745, 0.36813365], [0.08333333, 0.93739255, 0.05259052], [0.58333333, 0.93739255, 0.15777156], [0.08333333, 0.93739255, 0.26295261], [0.58333333, 0.93739255, 0.36813365], [0.41666667, 0.43739255, 0.05259052], [0.91666667, 0.43739255, 0.15777156], [0.41666667, 0.43739255, 0.26295261], [0.91666667, 0.43739255, 0.36813365]], 'elements': ['Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'], 'abc': [7.54784, 7.13617, 20.71552], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: For the surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP with chemical formula BAs, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {'lattice_mat': [[6.81157377, 0.0, 0.0], [0.0, 4.81651, 0.0], [0.0, 0.0, 25.62314753]], 'coords': [[0.49999972, 0.375, 0.03322964], [0.0, 0.375, 0.16614799], [0.50000028, 0.375, 0.29906634], [5.5e-07, 0.375, 0.43198469], [0.24999959, 0.875, 0.09968881], [0.74999986, 0.875, 0.23260716], [0.25000014, 0.875, 0.36552552], [0.75000041, 0.875, 0.49844387], [0.74999986, 0.875, 0.09968881], [0.25000014, 0.875, 0.23260716], [0.75000041, 0.875, 0.36552552], [0.25000069, 0.875, 0.49844387], [0.99999945, 0.375, 0.03322964], [0.49999972, 0.375, 0.16614799], [0.0, 0.375, 0.29906634], [0.50000028, 0.375, 0.43198469], [0.74999931, 0.625, 0.03322964], [0.24999959, 0.625, 0.16614799], [0.74999986, 0.625, 0.29906634], [0.25000014, 0.625, 0.43198469], [0.49999972, 0.125, 0.09968881], [0.0, 0.125, 0.23260716], [0.50000028, 0.125, 0.36552552], [5.5e-07, 0.125, 0.49844387], [0.99999945, 0.125, 0.09968881], [0.49999972, 0.125, 0.23260716], [0.0, 0.125, 0.36552552], [0.50000028, 0.125, 0.49844387], [0.24999959, 0.625, 0.03322964], [0.74999986, 0.625, 0.16614799], [0.25000014, 0.625, 0.29906634], [0.75000041, 0.625, 0.43198469]], 'elements': ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [6.81157, 4.81651, 25.62315], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}.

In a tabular data structure, locate the cells that meet the requirements.

For the surface structure {} with chemical formula {}, provide the post-simulation atomic structure (final_atoms) when the initial_atoms are {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaGaSb when the SCF valence band maximum (scf_vbm) is 2.665.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaNaBr when the SCF valence band maximum (scf_vbm) is 1.924.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ThSbRh when the SCF valence band maximum (scf_vbm) is 8.554.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeAlB when the SCF valence band maximum (scf_vbm) is 7.388.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of AlAs when the SCF valence band maximum (scf_vbm) is 5.176.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of Be2FeW when the SCF valence band maximum (scf_vbm) is 7.36.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of CdSe when the SCF valence band maximum (scf_vbm) is 0.922.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ErSbPd when the SCF valence band maximum (scf_vbm) is 7.095.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeTe when the SCF valence band maximum (scf_vbm) is 6.63.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Report the average maximum potential (avg_max) for surface Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BAs when the SCF valence band maximum (scf_vbm) is 7.112.

In a tabular data structure, locate the cells that meet the requirements.

Report the average maximum potential (avg_max) for surface {} composed of {} when the SCF valence band maximum (scf_vbm) is {}.


Question: Determine the surface valence band maximum (surf_vbm) for material AlAs and surface identifier Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -72.77434621.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material ErSbPd and surface identifier Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -104.08771184.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material BaNaBr and surface identifier Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -9.15083895.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material Be2FeW and surface identifier Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -221.61416715.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material CdSe and surface identifier Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -1.57213091.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material ThSbRh and surface identifier Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -154.37363967.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material BaGaSb and surface identifier Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -31.83063842.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material BeAlB and surface identifier Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -153.13583421.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material BAs and surface identifier Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -134.51952324.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: Determine the surface valence band maximum (surf_vbm) for material BeTe and surface identifier Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP with a final energy of -47.90233721.

In a tabular data structure, locate the cells that meet the requirements.

Determine the surface valence band maximum (surf_vbm) for material {} and surface identifier {} with a final energy of {}.


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeTe and having a surface conduction band minimum (surf_cbm) of -2.201?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BeAlB and having a surface conduction band minimum (surf_cbm) of -2.3043?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ThSbRh and having a surface conduction band minimum (surf_cbm) of 2.8125?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of ErSbPd and having a surface conduction band minimum (surf_cbm) of 1.9346?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of AlAs and having a surface conduction band minimum (surf_cbm) of 0.0159?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of CdSe and having a surface conduction band minimum (surf_cbm) of -1.9477?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaGaSb and having a surface conduction band minimum (surf_cbm) of 0.664?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BAs and having a surface conduction band minimum (surf_cbm) of 0.918?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of BaNaBr and having a surface conduction band minimum (surf_cbm) of -0.353?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: What is the post-simulation energy (final_energy) for surface structure Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP composed of Be2FeW and having a surface conduction band minimum (surf_cbm) of 1.7927?

In a tabular data structure, locate the cells that meet the requirements.

What is the post-simulation energy (final_energy) for surface structure {} composed of {} and having a surface conduction band minimum (surf_cbm) of {}?


Question: For material CdSe, surface identifier Surface-JVASP-7671_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[7.54784, 0.0, 0.0], [0.0, 7.13617, 0.0], [0.0, 0.0, 20.71552]], 'coords': [[0.08333333, 0.56260745, 0.05259052], [0.58333333, 0.56260745, 0.15777156], [0.08333333, 0.56260745, 0.26295261], [0.58333333, 0.56260745, 0.36813365], [0.41666667, 0.06260745, 0.05259052], [0.91666667, 0.06260745, 0.15777156], [0.41666667, 0.06260745, 0.26295261], [0.91666667, 0.06260745, 0.36813365], [0.08333333, 0.93739255, 0.05259052], [0.58333333, 0.93739255, 0.15777156], [0.08333333, 0.93739255, 0.26295261], [0.58333333, 0.93739255, 0.36813365], [0.41666667, 0.43739255, 0.05259052], [0.91666667, 0.43739255, 0.15777156], [0.41666667, 0.43739255, 0.26295261], [0.91666667, 0.43739255, 0.36813365]], 'elements': ['Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'], 'abc': [7.54784, 7.13617, 20.71552], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material BeTe, surface identifier Surface-JVASP-1248_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[8.00292141, 0.0, 0.0], [0.0, 5.65892, 0.0], [0.0, 0.0, 24.00438212]], 'coords': [[0.99999982, 0.625, 0.04167423], [0.49999991, 0.625, 0.20837134], [0.0, 0.625, 0.37506845], [0.74999996, 0.125, 0.12502279], [0.25000004, 0.125, 0.29171989], [0.75000013, 0.125, 0.458417], [0.24999987, 0.125, 0.12502279], [0.74999996, 0.125, 0.29171989], [0.25000004, 0.125, 0.458417], [0.49999991, 0.625, 0.04167423], [0.0, 0.625, 0.20837134], [0.50000009, 0.625, 0.37506845], [0.24999987, 0.375, 0.04167423], [0.74999996, 0.375, 0.20837134], [0.25000004, 0.375, 0.37506845], [0.0, 0.875, 0.12502279], [0.50000009, 0.875, 0.29171989], [1.8e-07, 0.875, 0.458417], [0.49999991, 0.875, 0.12502279], [0.0, 0.875, 0.29171989], [0.50000009, 0.875, 0.458417], [0.74999996, 0.375, 0.04167423], [0.25000004, 0.375, 0.20837134], [0.75000013, 0.375, 0.37506845]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te'], 'abc': [8.00292, 5.65892, 24.00438], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material BaGaSb, surface identifier Surface-JVASP-66053_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[11.00553722, 0.0, 0.0], [0.0, 7.78209, 0.0], [0.0, 0.0, 28.50830583]], 'coords': [[0.04166666, 0.41666667, 0.14476756], [0.54166653, 0.41666667, 0.33779088], [0.0416664, 0.41666667, 0.5308142], [0.29166685, 0.91666667, 0.0482559], [0.79166672, 0.91666667, 0.24127922], [0.29166659, 0.91666667, 0.43430254], [0.79166672, 0.91666667, 0.0482559], [0.29166659, 0.91666667, 0.24127922], [0.79166647, 0.91666667, 0.43430254], [0.54166678, 0.41666667, 0.14476756], [0.04166666, 0.41666667, 0.33779088], [0.54166653, 0.41666667, 0.5308142], [0.04166691, 0.66666667, 0.0482559], [0.54166678, 0.66666667, 0.24127922], [0.04166666, 0.66666667, 0.43430254], [0.79166672, 0.16666667, 0.14476756], [0.29166659, 0.16666667, 0.33779088], [0.79166647, 0.16666667, 0.5308142], [0.29166685, 0.16666667, 0.14476756], [0.79166672, 0.16666667, 0.33779088], [0.29166659, 0.16666667, 0.5308142], [0.54166678, 0.66666667, 0.0482559], [0.04166666, 0.66666667, 0.24127922], [0.54166653, 0.66666667, 0.43430254], [0.29166685, 0.66666667, 0.14476756], [0.79166672, 0.66666667, 0.33779088], [0.29166659, 0.66666667, 0.5308142], [0.54166678, 0.16666667, 0.0482559], [0.04166666, 0.16666667, 0.24127922], [0.54166653, 0.16666667, 0.43430254], [0.04166691, 0.16666667, 0.0482559], [0.54166678, 0.16666667, 0.24127922], [0.04166666, 0.16666667, 0.43430254], [0.79166672, 0.66666667, 0.14476756], [0.29166659, 0.66666667, 0.33779088], [0.79166647, 0.66666667, 0.5308142]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb'], 'abc': [11.00554, 7.78209, 28.50831], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material BaNaBr, surface identifier Surface-JVASP-63938_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[11.57031755, 0.0, 0.0], [0.0, 8.18145, 0.0], [0.0, 0.0, 23.57031755]], 'coords': [[0.2916666, 0.41666667, 0.18408194], [0.7916665, 0.41666667, 0.42952446], [0.54166676, 0.91666667, 0.06136068], [0.04166666, 0.91666667, 0.3068032], [0.04166666, 0.91666667, 0.06136068], [0.54166655, 0.91666667, 0.3068032], [0.79166671, 0.41666667, 0.18408194], [0.2916666, 0.41666667, 0.42952446], [0.54166676, 0.66666667, 0.18408194], [0.04166666, 0.66666667, 0.42952446], [0.79166671, 0.16666667, 0.06136068], [0.2916666, 0.16666667, 0.3068032], [0.29166682, 0.16666667, 0.06136068], [0.79166671, 0.16666667, 0.3068032], [0.04166666, 0.66666667, 0.18408194], [0.54166655, 0.66666667, 0.42952446], [0.29166682, 0.66666667, 0.06136068], [0.79166671, 0.66666667, 0.3068032], [0.04166666, 0.16666667, 0.18408194], [0.54166655, 0.16666667, 0.42952446], [0.54166676, 0.16666667, 0.18408194], [0.04166666, 0.16666667, 0.42952446], [0.79166671, 0.66666667, 0.06136068], [0.2916666, 0.66666667, 0.3068032]], 'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Ba', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'], 'abc': [11.57032, 8.18145, 23.57032], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material BeAlB, surface identifier Surface-JVASP-15348_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[7.02517658, 0.0, 0.0], [0.0, 4.96755, 0.0], [0.0, 0.0, 26.05035316]], 'coords': [[0.54166689, 0.66666667, 0.10112876], [0.04166665, 0.66666667, 0.23596719], [0.5416664, 0.66666667, 0.37080562], [0.04166616, 0.66666667, 0.50564405], [0.79166725, 0.16666667, 0.03370955], [0.29166701, 0.16666667, 0.16854798], [0.79166677, 0.16666667, 0.30338641], [0.29166652, 0.16666667, 0.43822484], [0.29166701, 0.16666667, 0.03370955], [0.79166677, 0.16666667, 0.16854798], [0.29166652, 0.16666667, 0.30338641], [0.79166628, 0.16666667, 0.43822484], [0.04166713, 0.66666667, 0.10112876], [0.54166689, 0.66666667, 0.23596719], [0.04166665, 0.66666667, 0.37080562], [0.5416664, 0.66666667, 0.50564405], [0.79166725, 0.66666667, 0.03370955], [0.29166701, 0.66666667, 0.16854798], [0.79166677, 0.66666667, 0.30338641], [0.29166652, 0.66666667, 0.43822484], [0.54166689, 0.16666667, 0.10112876], [0.04166665, 0.16666667, 0.23596719], [0.5416664, 0.16666667, 0.37080562], [0.04166616, 0.16666667, 0.50564405], [0.04166713, 0.16666667, 0.10112876], [0.54166689, 0.16666667, 0.23596719], [0.04166665, 0.16666667, 0.37080562], [0.5416664, 0.16666667, 0.50564405], [0.29166701, 0.66666667, 0.03370955], [0.79166677, 0.66666667, 0.16854798], [0.29166652, 0.66666667, 0.30338641], [0.79166628, 0.66666667, 0.43822484], [0.54166689, 0.91666667, 0.03370955], [0.04166665, 0.91666667, 0.16854798], [0.5416664, 0.91666667, 0.30338641], [0.04166616, 0.91666667, 0.43822484], [0.29166701, 0.41666667, 0.10112876], [0.79166677, 0.41666667, 0.23596719], [0.29166652, 0.41666667, 0.37080562], [0.79166628, 0.41666667, 0.50564405], [0.79166677, 0.41666667, 0.10112876], [0.29166652, 0.41666667, 0.23596719], [0.79166628, 0.41666667, 0.37080562], [0.29166604, 0.41666667, 0.50564405], [0.04166713, 0.91666667, 0.03370955], [0.54166689, 0.91666667, 0.16854798], [0.04166665, 0.91666667, 0.30338641], [0.5416664, 0.91666667, 0.43822484]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'], 'abc': [7.02518, 4.96755, 26.05035], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material Be2FeW, surface identifier Surface-JVASP-64917_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[7.87350673, 0.0, 0.0], [0.0, 5.56741, 0.0], [0.0, 0.0, 23.81026009]], 'coords': [[4.2e-07, 0.625, 0.04133463], [0.50000021, 0.625, 0.20667316], [0.0, 0.625, 0.37201169], [0.50000021, 0.375, 0.12400389], [0.0, 0.375, 0.28934242], [0.49999979, 0.375, 0.45468095], [0.7500001, 0.125, 0.12400389], [0.2499999, 0.125, 0.28934242], [0.74999969, 0.125, 0.45468095], [0.7500001, 0.875, 0.04133463], [0.2499999, 0.875, 0.20667316], [0.74999969, 0.875, 0.37201169], [0.25000031, 0.125, 0.12400389], [0.7500001, 0.125, 0.28934242], [0.2499999, 0.125, 0.45468095], [0.25000031, 0.875, 0.04133463], [0.7500001, 0.875, 0.20667316], [0.2499999, 0.875, 0.37201169], [0.50000021, 0.625, 0.04133463], [0.0, 0.625, 0.20667316], [0.49999979, 0.625, 0.37201169], [0.0, 0.375, 0.12400389], [0.49999979, 0.375, 0.28934242], [0.99999958, 0.375, 0.45468095], [0.7500001, 0.625, 0.12400389], [0.2499999, 0.625, 0.28934242], [0.74999969, 0.625, 0.45468095], [4.2e-07, 0.125, 0.04133463], [0.50000021, 0.125, 0.20667316], [0.0, 0.125, 0.37201169], [0.50000021, 0.125, 0.04133463], [0.0, 0.125, 0.20667316], [0.49999979, 0.125, 0.37201169], [0.25000031, 0.625, 0.12400389], [0.7500001, 0.625, 0.28934242], [0.2499999, 0.625, 0.45468095], [0.7500001, 0.375, 0.04133463], [0.2499999, 0.375, 0.20667316], [0.74999969, 0.375, 0.37201169], [0.50000021, 0.875, 0.12400389], [0.0, 0.875, 0.28934242], [0.49999979, 0.875, 0.45468095], [0.0, 0.875, 0.12400389], [0.49999979, 0.875, 0.28934242], [0.99999958, 0.875, 0.45468095], [0.25000031, 0.375, 0.04133463], [0.7500001, 0.375, 0.20667316], [0.2499999, 0.375, 0.37201169]], 'elements': ['Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Be', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'], 'abc': [7.87351, 5.56741, 23.81026], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material AlAs, surface identifier Surface-JVASP-1372_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[8.09651407, 0.0, 0.0], [0.0, 5.7251, 0.0], [0.0, 0.0, 24.1447711]], 'coords': [[0.9999995, 0.625, 0.04191648], [0.49999975, 0.625, 0.20958248], [0.0, 0.625, 0.37724848], [0.74999987, 0.125, 0.12574948], [0.25000013, 0.125, 0.29341548], [0.75000038, 0.125, 0.46108148], [0.24999962, 0.125, 0.12574948], [0.74999987, 0.125, 0.29341548], [0.25000013, 0.125, 0.46108148], [0.49999975, 0.625, 0.04191648], [0.0, 0.625, 0.20958248], [0.50000025, 0.625, 0.37724848], [0.74999987, 0.875, 0.04191648], [0.25000013, 0.875, 0.20958248], [0.75000038, 0.875, 0.37724848], [0.49999975, 0.375, 0.12574948], [0.0, 0.375, 0.29341548], [0.50000025, 0.375, 0.46108148], [0.0, 0.375, 0.12574948], [0.50000025, 0.375, 0.29341548], [5e-07, 0.375, 0.46108148], [0.24999962, 0.875, 0.04191648], [0.74999987, 0.875, 0.20958248], [0.25000013, 0.875, 0.37724848]], 'elements': ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [8.09651, 5.7251, 24.14477], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material BAs, surface identifier Surface-JVASP-7630_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[6.81157377, 0.0, 0.0], [0.0, 4.81651, 0.0], [0.0, 0.0, 25.62314753]], 'coords': [[0.49999972, 0.375, 0.03322964], [0.0, 0.375, 0.16614799], [0.50000028, 0.375, 0.29906634], [5.5e-07, 0.375, 0.43198469], [0.24999959, 0.875, 0.09968881], [0.74999986, 0.875, 0.23260716], [0.25000014, 0.875, 0.36552552], [0.75000041, 0.875, 0.49844387], [0.74999986, 0.875, 0.09968881], [0.25000014, 0.875, 0.23260716], [0.75000041, 0.875, 0.36552552], [0.25000069, 0.875, 0.49844387], [0.99999945, 0.375, 0.03322964], [0.49999972, 0.375, 0.16614799], [0.0, 0.375, 0.29906634], [0.50000028, 0.375, 0.43198469], [0.74999931, 0.625, 0.03322964], [0.24999959, 0.625, 0.16614799], [0.74999986, 0.625, 0.29906634], [0.25000014, 0.625, 0.43198469], [0.49999972, 0.125, 0.09968881], [0.0, 0.125, 0.23260716], [0.50000028, 0.125, 0.36552552], [5.5e-07, 0.125, 0.49844387], [0.99999945, 0.125, 0.09968881], [0.49999972, 0.125, 0.23260716], [0.0, 0.125, 0.36552552], [0.50000028, 0.125, 0.49844387], [0.24999959, 0.625, 0.03322964], [0.74999986, 0.625, 0.16614799], [0.25000014, 0.625, 0.29906634], [0.75000041, 0.625, 0.43198469]], 'elements': ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'], 'abc': [6.81157, 4.81651, 25.62315], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material ThSbRh, surface identifier Surface-JVASP-1699_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[9.52008972, 0.0, 0.0], [0.0, 6.73172, 0.0], [0.0, 0.0, 26.28013458]], 'coords': [[0.04166669, 0.66666667, 0.0452817], [0.54166668, 0.66666667, 0.22640884], [0.04166667, 0.66666667, 0.40753598], [0.79166667, 0.16666667, 0.13584527], [0.29166666, 0.16666667, 0.31697241], [0.79166664, 0.16666667, 0.49809956], [0.29166669, 0.16666667, 0.13584527], [0.79166667, 0.16666667, 0.31697241], [0.29166666, 0.16666667, 0.49809956], [0.54166668, 0.66666667, 0.0452817], [0.04166667, 0.66666667, 0.22640884], [0.54166665, 0.66666667, 0.40753598], [0.29166669, 0.66666667, 0.13584527], [0.79166667, 0.66666667, 0.31697241], [0.29166666, 0.66666667, 0.49809956], [0.54166668, 0.16666667, 0.0452817], [0.04166667, 0.16666667, 0.22640884], [0.54166665, 0.16666667, 0.40753598], [0.04166669, 0.16666667, 0.0452817], [0.54166668, 0.16666667, 0.22640884], [0.04166667, 0.16666667, 0.40753598], [0.79166667, 0.66666667, 0.13584527], [0.29166666, 0.66666667, 0.31697241], [0.79166664, 0.66666667, 0.49809956], [0.79166667, 0.91666667, 0.0452817], [0.29166666, 0.91666667, 0.22640884], [0.79166664, 0.91666667, 0.40753598], [0.54166668, 0.41666667, 0.13584527], [0.04166667, 0.41666667, 0.31697241], [0.54166665, 0.41666667, 0.49809956], [0.04166667, 0.41666667, 0.13584527], [0.54166665, 0.41666667, 0.31697241], [0.04166664, 0.41666667, 0.49809956], [0.29166669, 0.91666667, 0.0452817], [0.79166667, 0.91666667, 0.22640884], [0.29166666, 0.91666667, 0.40753598]], 'elements': ['Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Th', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh', 'Rh'], 'abc': [9.52009, 6.73172, 26.28013], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: For material ErSbPd, surface identifier Surface-JVASP-1750_miller_1_1_0_thickness_16_VASP_PBE_noDP, and initial atomic structure {'lattice_mat': [[9.26564442, 0.0, 0.0], [0.0, 6.5518, 0.0], [0.0, 0.0, 25.89846663]], 'coords': [[0.04166621, 0.66666667, 0.04472107], [0.54166645, 0.66666667, 0.22360508], [0.04166669, 0.66666667, 0.40248909], [0.79166657, 0.16666667, 0.13416307], [0.29166681, 0.16666667, 0.31304709], [0.79166704, 0.16666667, 0.4919311], [0.29166633, 0.16666667, 0.13416307], [0.79166657, 0.16666667, 0.31304709], [0.29166681, 0.16666667, 0.4919311], [0.54166645, 0.66666667, 0.04472107], [0.04166669, 0.66666667, 0.22360508], [0.54166692, 0.66666667, 0.40248909], [0.79166657, 0.66666667, 0.13416307], [0.29166681, 0.66666667, 0.31304709], [0.79166704, 0.66666667, 0.4919311], [0.04166621, 0.16666667, 0.04472107], [0.54166645, 0.16666667, 0.22360508], [0.04166669, 0.16666667, 0.40248909], [0.54166645, 0.16666667, 0.04472107], [0.04166669, 0.16666667, 0.22360508], [0.54166692, 0.16666667, 0.40248909], [0.29166633, 0.66666667, 0.13416307], [0.79166657, 0.66666667, 0.31304709], [0.29166681, 0.66666667, 0.4919311], [0.04166669, 0.91666667, 0.13416307], [0.54166692, 0.91666667, 0.31304709], [0.04166716, 0.91666667, 0.4919311], [0.29166633, 0.41666667, 0.04472107], [0.79166657, 0.41666667, 0.22360508], [0.29166681, 0.41666667, 0.40248909], [0.79166657, 0.41666667, 0.04472107], [0.29166681, 0.41666667, 0.22360508], [0.79166704, 0.41666667, 0.40248909], [0.54166645, 0.91666667, 0.13416307], [0.04166669, 0.91666667, 0.31304709], [0.54166692, 0.91666667, 0.4919311]], 'elements': ['Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Er', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Sb', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'], 'abc': [9.26564, 6.5518, 25.89847], 'angles': [90.0, 90.0, 90.0], 'cartesian': False, 'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}, find the SCF conduction band minimum (scf_cbm).

In a tabular data structure, locate the cells that meet the requirements.

For material {}, surface identifier {}, and initial atomic structure {}, find the SCF conduction band minimum (scf_cbm).


Question: What is the lattice parameter a for the COD CIF file 1000006?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?


Question: What is the lattice parameter a for the COD CIF file 1000028?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?


Question: What is the lattice parameter a for the COD CIF file 1000030?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?


Question: What is the lattice parameter a for the COD CIF file 1000022?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?


Question: What is the lattice parameter a for the COD CIF file 1000037?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?


Question: What is the lattice parameter a for the COD CIF file 1000001?

In a tabular data structure, locate the cells that meet the requirements.

What is the lattice parameter a for the COD CIF file {}?