Module pyms.atomic_scattering_params
File containing all atomic and electron scattering parameters.
Expand source code
"""File containing all atomic and electron scattering parameters."""
import numpy as np
# Atomic symbol lookup table, for conversion from symbol to atomic number Z
atomic_symbol = [
"",
"H",
"He",
"Li",
"Be",
"B",
"C",
"N",
"O",
"F",
"Ne",
"Na",
"Mg",
"Al",
"Si",
"P",
"S",
"Cl",
"Ar",
"K",
"Ca",
"Sc",
"Ti",
"V",
"Cr",
"Mn",
"Fe",
"Co",
"Ni",
"Cu",
"Zn",
"Ga",
"Ge",
"As",
"Se",
"Br",
"Kr",
"Rb",
"Sr",
"Y",
"Zr",
"Nb",
"Mo",
"Tc",
"Ru",
"Rh",
"Pd",
"Ag",
"Cd",
"In",
"Sn",
"Sb",
"Te",
"I",
"Xe",
"Cs",
"Ba",
"La",
"Ce",
"Pr",
"Nd",
"Pm",
"Sm",
"Eu",
"Gd",
"Tb",
"Dy",
"Ho",
"Er",
"Tm",
"Yb",
"Lu",
"Hf",
"Ta",
"W",
"Re",
"Os",
"Ir",
"Pt",
"Au",
"Hg",
"Tl",
"Pb",
"Bi",
"Po",
"At",
"Rn",
"Fr",
"Ra",
"Ac",
"Th",
"Pa",
"U",
"Np",
"Pu",
"Am",
"Cm",
"Bk",
"Cf",
"Es",
"Fm",
"Md",
"No",
"Lr",
"Rf",
"Db",
"Sg",
"Bh",
"Hs",
"Mt",
"Ds",
"Rg",
"Uub",
"Uut",
"Uuq",
"Uup",
"Uuh",
"Uus",
"Uuo",
]
# Scattering factors taken from Lobato, I., & Van Dyck, D. (2014). An accurate
# parameterization for scattering factors, electron densities and electrostatic
# potentials for neutral atoms that obey all physical constraints. Acta
# Crystallographica Section A: Foundations and Advances, 70(6), 636-649.
# The array will be shaped such that ai and bi coefficients of the fit will sit
# along the second dimension of the array.
e_scattering_factors = np.asarray(
[
6.47384848835291790e-03,
2.78519885379148890e00,
-4.90192576780229040e-01,
2.77620428330644750e00,
5.73284160390876480e-01,
2.77538591050625130e00,
-3.79403301483990480e-01,
2.76759302867258810e00,
5.54426474774079140e-01,
2.76511897642927540e00,
3.05745116099835460e00,
1.08967248726078810e00,
-6.20044779127325260e01,
9.39838798143121100e-01,
6.40055537084614490e01,
9.25289034386265530e-01,
-5.00132578542780590e00,
8.22947498708650580e-01,
1.51798828700526440e-01,
5.77393110675402220e-01,
3.92622272886147930e00,
8.14276013517280360e00,
-4.54861962639998030e00,
4.98941077007855770e00,
2.19335312878658510e00,
4.14428999239410880e00,
6.99451265033965710e-02,
4.01922315065680210e-01,
2.09864224851937560e-03,
1.56479034719823580e-01,
3.39824970557054050e00,
4.44270178622409520e00,
-1.90866886095696660e00,
3.32451542526422950e00,
3.90702117539227370e-02,
1.89772880348214850e-01,
-1.11631010210714520e-02,
8.71918614644603550e-02,
9.46204465357523140e-03,
8.27809060041340560e-02,
1.47279248639329290e00,
3.74974048281819130e00,
-4.01933042199387140e-01,
5.88066536139673750e-01,
3.05998956982689360e-01,
5.15639613103010990e-01,
1.96144217173168000e-02,
1.21377570080603680e-01,
9.77177106088202540e-04,
6.80982412160313910e-02,
1.24466088621343300e02,
2.42120849256005630e00,
-2.20352857078963780e02,
2.30537943752425800e00,
1.95235352280479130e02,
2.04851932106564230e00,
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1.93352552917547380e00,
1.42023041213623150e-02,
7.68976818478339650e-02,
5.81327150702556140e01,
1.70044856413471050e00,
-1.47542409087812730e02,
1.55903852601740440e00,
1.30143065649639450e02,
1.41576827473146880e00,
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1.27841818205455790e00,
1.05957763331480850e-02,
5.65587798474805540e-02,
2.99474045242362440e01,
1.30283987880010680e00,
-7.76101266255278260e01,
1.15794105258309530e00,
9.98817764623144200e01,
1.00988549338025120e00,
-5.12127005505673050e01,
9.43327971433265970e-01,
8.19618954446032010e-03,
4.33197611321825550e-02,
9.48984894503524750e-01,
1.45882933198645910e00,
-3.01333923043554930e01,
6.88779993187680020e-01,
5.27965078127338640e01,
6.54239869346695650e-01,
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6.14836130811994290e-01,
6.56997664531440950e-03,
3.42837419495011160e-02,
5.82741192220907370e-01,
1.28118573143877200e00,
3.70676561841054910e-01,
4.44520897170477600e-01,
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1.98650875510481020e-01,
4.14052682480208050e-01,
1.85477246656276460e-01,
5.19903080863993140e-03,
2.75738382033885800e-02,
2.36700603946792610e01,
8.45148773514603140e00,
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8.04096600474298210e00,
5.92499448108946390e-01,
6.24996000526314990e-01,
-2.44652290310244000e-02,
1.32450394947296380e-01,
4.83950221706535770e-03,
2.33994362049878630e-02,
4.85501047687149520e00,
5.94639273842456450e00,
-2.66220906476843670e00,
4.17130312520697900e00,
4.78001236085108030e-01,
3.98269808150374270e-01,
-7.02307064692064830e-02,
1.61886185837474190e-01,
3.98905828104019820e-03,
1.95345056363103450e-02,
2.83409561607507500e00,
6.66235023980533200e00,
-4.28004133378261020e00,
5.51294722224021430e-01,
4.42191680548311440e00,
5.09328963445973780e-01,
-3.45774471896400580e-02,
1.11784837425331210e-01,
3.52385941406079890e-03,
1.67602351805257390e-02,
2.87189142611612350e00,
5.08487103642989610e00,
-2.06173501195173530e00,
4.29178185305126190e-01,
2.17114024204478720e00,
3.66485434192162230e-01,
-6.63073633058801900e-02,
1.19710611296903400e-01,
3.01070709670513740e-03,
1.43994536128397540e-02,
2.79151840023151410e00,
3.90065961865466140e00,
-4.36506837823822110e00,
3.29825968377150000e-01,
4.43558455516699010e00,
3.06089956505888550e-01,
-8.09635773399473850e-02,
1.08083232545972810e-01,
2.67900017966440440e-03,
1.25894495331186820e-02,
2.67971415610199460e00,
3.06889121199971140e00,
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3.78216702185809000e-01,
5.14835948989687650e-01,
1.88721811902548830e-01,
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9.23370590031494100e-02,
2.48871963818935240e-03,
1.11920877241144090e-02,
2.56624839980020260e00,
2.41594920365612390e00,
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9.90955458226752960e-02,
2.29168002041042150e-03,
9.99665948927521040e-03,
2.45981746414068510e00,
1.94004631988856560e00,
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2.50584477222474460e-01,
1.17472406274412200e-01,
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5.67803726023621840e-02,
2.30143866828583670e-03,
9.15579832920707970e-03,
5.81107878601454790e00,
1.26691483399036820e01,
-5.02537096539422590e01,
3.95641039698166490e00,
4.88609412059842470e01,
3.68385059577154510e00,
7.40628592048382940e-02,
1.07458517569562820e-01,
7.27802738626221870e-04,
6.65576789391501140e-03,
2.11781161524159530e01,
6.39608619431736170e00,
-3.39043824317468880e02,
3.74024713891749450e00,
3.22756958523296650e02,
3.64888449922605270e00,
6.50077673896996690e-02,
9.45090634514673540e-02,
6.55874366578593520e-04,
5.98520619883758600e-03,
1.26035186572148630e01,
6.15625615363852940e00,
-2.76875382053702590e02,
3.08873554266679310e00,
2.68871603907342830e02,
3.02727663298548320e00,
5.56824178897458030e-02,
8.18874748375215680e-02,
5.77071255145399560e-04,
5.38289832050797570e-03,
8.57595775238129930e00,
6.00780668875581810e00,
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2.60285856745213010e00,
2.06097172601541360e02,
2.55352345051105620e00,
4.77773948977261930e-02,
7.11429484024153900e-02,
5.05716484480320570e-04,
4.85628439383726120e-03,
6.52768433234788950e00,
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1.98015053889994020e02,
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