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descriptors.json
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[
{
"function": "CoordinationNumber",
"features": [
"CN_VoronoiNN"
]
},
{
"function": "VoronoiFingerprint",
"features": [
"Voro_index_3",
"Voro_index_4",
"Voro_index_5",
"Voro_index_6",
"Voro_index_7",
"Voro_index_8",
"Voro_index_9",
"Voro_index_10",
"Symmetry_index_3",
"Symmetry_index_4",
"Symmetry_index_5",
"Symmetry_index_6",
"Symmetry_index_7",
"Symmetry_index_8",
"Symmetry_index_9",
"Symmetry_index_10",
"Voro_vol_sum",
"Voro_area_sum",
"Voro_vol_mean",
"Voro_vol_std_dev",
"Voro_vol_minimum",
"Voro_vol_maximum",
"Voro_area_mean",
"Voro_area_std_dev",
"Voro_area_minimum",
"Voro_area_maximum",
"Voro_dist_mean",
"Voro_dist_std_dev",
"Voro_dist_minimum",
"Voro_dist_maximum"
]
},
{
"function": "CrystalNNFingerprint",
"features": [
"wt CN_1",
"wt CN_2",
"wt CN_3",
"wt CN_4",
"wt CN_5",
"wt CN_6",
"wt CN_7",
"wt CN_8",
"wt CN_9",
"wt CN_10",
"wt CN_11",
"wt CN_12",
"wt CN_13",
"wt CN_14",
"wt CN_15",
"wt CN_16",
"wt CN_17",
"wt CN_18",
"wt CN_19",
"wt CN_20",
"wt CN_21",
"wt CN_22",
"wt CN_23",
"wt CN_24"
]
},
{
"function": "OPSiteFingerprint",
"features": [
"sgl_bd CN_1",
"L-shaped CN_2",
"water-like CN_2",
"bent 120 degrees CN_2",
"bent 150 degrees CN_2",
"linear CN_2",
"trigonal planar CN_3",
"trigonal non-coplanar CN_3",
"T-shaped CN_3",
"square co-planar CN_4",
"tetrahedral CN_4",
"rectangular see-saw-like CN_4",
"see-saw-like CN_4",
"trigonal pyramidal CN_4",
"pentagonal planar CN_5",
"square pyramidal CN_5",
"trigonal bipyramidal CN_5",
"hexagonal planar CN_6",
"octahedral CN_6",
"pentagonal pyramidal CN_6",
"hexagonal pyramidal CN_7",
"pentagonal bipyramidal CN_7",
"body-centered cubic CN_8",
"hexagonal bipyramidal CN_8",
"q2 CN_9",
"q4 CN_9",
"q6 CN_9",
"q2 CN_10",
"q4 CN_10",
"q6 CN_10",
"q2 CN_11",
"q4 CN_11",
"q6 CN_11",
"cuboctahedral CN_12",
"q2 CN_12",
"q4 CN_12",
"q6 CN_12"
]
},
{
"function": "AGNIFingerprints",
"features": [
"AGNI eta=8.00e-01",
"AGNI eta=1.23e+00",
"AGNI eta=1.88e+00",
"AGNI eta=2.89e+00",
"AGNI eta=4.43e+00",
"AGNI eta=6.80e+00",
"AGNI eta=1.04e+01",
"AGNI eta=1.60e+01",
"AGNI dir=x eta=8.00e-01",
"AGNI dir=x eta=1.23e+00",
"AGNI dir=x eta=1.88e+00",
"AGNI dir=x eta=2.89e+00",
"AGNI dir=x eta=4.43e+00",
"AGNI dir=x eta=6.80e+00",
"AGNI dir=x eta=1.04e+01",
"AGNI dir=x eta=1.60e+01",
"AGNI dir=y eta=8.00e-01",
"AGNI dir=y eta=1.23e+00",
"AGNI dir=y eta=1.88e+00",
"AGNI dir=y eta=2.89e+00",
"AGNI dir=y eta=4.43e+00",
"AGNI dir=y eta=6.80e+00",
"AGNI dir=y eta=1.04e+01",
"AGNI dir=y eta=1.60e+01",
"AGNI dir=z eta=8.00e-01",
"AGNI dir=z eta=1.23e+00",
"AGNI dir=z eta=1.88e+00",
"AGNI dir=z eta=2.89e+00",
"AGNI dir=z eta=4.43e+00",
"AGNI dir=z eta=6.80e+00",
"AGNI dir=z eta=1.04e+01",
"AGNI dir=z eta=1.60e+01"
]
},
{
"function": "GaussianSymmFunc",
"features": [
"G2_0.05",
"G2_4.0",
"G2_20.0",
"G2_80.0",
"G4_0.005_1.0_1.0",
"G4_0.005_1.0_-1.0",
"G4_0.005_4.0_1.0",
"G4_0.005_4.0_-1.0"
]
},
{
"function": "PymatgenData",
"features": [
"X",
"row",
"group",
"block",
"atomic_mass",
"atomic_radius",
"mendeleev_no",
"thermal_conductivity",
"melting_point"
]
},
{
"function": "MagpieData",
"features": [
"Number",
"MendeleevNumber",
"AtomicWeight",
"MeltingT",
"Column",
"Row",
"CovalentRadius",
"Electronegativity",
"NsValence",
"NpValence",
"NdValence",
"NfValence",
"NValence",
"NsUnfilled",
"NpUnfilled",
"NdUnfilled",
"NfUnfilled",
"NUnfilled",
"GSvolume_pa",
"GSbandgap",
"GSmagmom",
"SpaceGroupNumber"
]
}
]