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classes | data.k_reuss float64 | data.k_voigt float64 | data.k_vrh float64 | data.magnetic_ordering stringclasses 0
values | data.n float64 0 216 ⌀ | data.piezoelectric_modulus float64 | data.poisson_ratio float64 | data.stress listlengths | data.surface_energy_anisotropy float64 | data.total_magnetization float64 -340.3 383 ⌀ | data.weighted_surface_energy float64 0.01 4.69 ⌀ | data.weighted_work_function float64 1.88 5.93 ⌀ | frac_coords listlengths 1 1.07k | has_props.absorption bool 2
classes | has_props.bandstructure bool 2
classes | has_props.charge_density bool 2
classes | has_props.chemenv bool 2
classes | has_props.dielectric bool 2
classes | has_props.dos bool 2
classes | has_props.elasticity bool 2
classes | has_props.electronic_structure bool 2
classes | has_props.eos bool 2
classes | has_props.grain_boundaries bool 2
classes | has_props.insertion_electrodes bool 2
classes | has_props.magnetism bool 2
classes | has_props.materials bool 1
class | has_props.oxi_states bool 2
classes | has_props.phonon bool 2
classes | has_props.piezoelectric bool 2
classes | has_props.provenance bool 2
classes | has_props.substrates bool 2
classes | has_props.surface_properties bool 2
classes | has_props.thermo bool 2
classes | has_props.xas bool 2
classes | id int64 0 5.43M | lattice.a float64 0.98 131 | lattice.alpha float64 3.66 176 | lattice.b float64 1.28 137 | lattice.beta float64 5 174 | lattice.c float64 0.97 211 | lattice.gamma float64 4.52 177 | lattice.matrix listlengths 3 3 | lattice.pbc listlengths 3 3 | lattice.volume float64 5.61 23.7k | source_database stringclasses 2
values | source_dataset stringclasses 4
values | source_id stringlengths 0 13 | species listlengths 1 1.07k | structure.@class stringclasses 1
value | structure.@module stringclasses 1
value | structure.charge float64 0 0 | structure.lattice.a float64 0.98 131 | structure.lattice.alpha float64 3.66 176 | structure.lattice.b float64 1.28 137 | structure.lattice.beta float64 5 174 | structure.lattice.c float64 0.97 211 | structure.lattice.gamma float64 4.52 177 | structure.lattice.matrix listlengths 3 3 | structure.lattice.pbc listlengths 3 3 | structure.lattice.volume float64 5.61 23.7k | structure.sites listlengths 1 1.07k | symmetry.angle_tolerance float64 5 5 ⌀ | symmetry.crystal_system stringclasses 7
values | symmetry.number int64 1 230 ⌀ | symmetry.point_group stringclasses 32
values | symmetry.symbol stringclasses 228
values | symmetry.symprec float64 0.1 0.1 ⌀ | symmetry.version stringclasses 2
values |
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] | [
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] | 104.255045 | alex | 3d | agm001465624 | [
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] | [
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true,
true
] | 205.298644 | alex | 3d | agm003310069 | [
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"Y",
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