641 lines
9.7 KiB
Python
641 lines
9.7 KiB
Python
#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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"""
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Python version of the code Zhou04_create_v2.f
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original author: X. W. Zhou, xzhou@sandia.gov
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based on updates by: Lucas Hale lucas.hale@nist.gov
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written by: Germain Clavier g.m.g.c.clavier@tue.nl
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This file contains atom attributes for the EAM model and alloy combination. The
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original file is EAM_code. It is designed to be used with create_eam.py script.
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To add new contribution, just add new AtType instances.
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"""
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import math
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class AtType:
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def __init__(
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self,
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name,
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re,
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fe,
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rhoe,
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rhos,
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alpha,
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beta,
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A,
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B,
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cai,
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ramda,
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Fi0,
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Fi1,
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Fi2,
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Fi3,
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Fm0,
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Fm1,
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Fm2,
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Fm3,
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fnn,
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Fn,
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ielement,
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amass,
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Fm4,
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beta1,
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ramda1,
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rhol,
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rhoh,
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):
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self.name = name
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self.re = re
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self.fe = fe
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self.rhoe = rhoe
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self.rhos = rhos
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self.alpha = alpha
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self.beta = beta
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self.A = A
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self.B = B
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self.cai = cai
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self.ramda = ramda
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self.Fi0 = Fi0
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self.Fi1 = Fi1
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self.Fi2 = Fi2
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self.Fi3 = Fi3
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self.Fm0 = Fm0
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self.Fm1 = Fm1
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self.Fm2 = Fm2
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self.Fm3 = Fm3
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self.fnn = fnn
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self.Fn = Fn
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self.ielement = ielement
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self.amass = amass
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self.Fm4 = Fm4
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self.beta1 = beta1
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self.ramda1 = ramda1
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self.rhol = rhol
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self.rhoh = rhoh
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self.blat = math.sqrt(2.0) * self.re
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self.rhoin = self.rhol * self.rhoe
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self.rhoout = self.rhoh * self.rhoe
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def __repr__(self):
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output = """{}:
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re = {}; fe = {}
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rhoe = {}; rhos = {};
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alpha = {}; beta = {};
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A = {}; B = {}
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cai = {}; ramda = {}
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Fi0 = {}; Fi1 = {}; Fi2 = {}; Fi3 = {}
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Fm0 = {}; Fm1 = {}; Fm2 = {}; Fm3 = {}; Fm4 = {}
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fnn = {}; Fn = {}
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ielement = {}; amass = {}
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beta1 = {}; ramda1 = {}
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rhol = {}; rhoh = {}
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blat = {}; rhoin = {}; rhoout = {}"""
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return output.format(
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self.name,
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self.re,
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self.fe,
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self.rhoe,
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self.rhos,
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self.alpha,
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self.beta,
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self.A,
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self.B,
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self.cai,
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self.ramda,
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self.Fi0,
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self.Fi1,
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self.Fi2,
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self.Fi3,
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self.Fm0,
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self.Fm1,
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self.Fm2,
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self.Fm3,
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self.Fm4,
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self.fnn,
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self.Fn,
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self.ielement,
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self.amass,
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self.beta1,
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self.ramda1,
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self.rhol,
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self.rhoh,
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self.blat,
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self.rhoin,
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self.rhoout,
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)
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Database = {}
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Database["Cu"] = AtType(
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"Cu", # Name
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2.556162, # re
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1.554485, # fe
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21.175871, # rhoe
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21.175395, # rhos
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8.127620, # alpha
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4.334731, # beta
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0.396620, # A
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0.548085, # B
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0.308782, # cai
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0.756515, # ramda
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-2.170269, # Fi0
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-0.263788, # Fi1
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1.088878, # Fi2
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-0.817603, # Fi3
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-2.19, # Fm0
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0.00, # Fm1
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0.561830, # Fm2
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-2.100595, # Fm3
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0.310490, # fnn
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-2.186568, # Fn
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29, # ielement
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63.546, # amass
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-2.100595, # Fm4
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4.334731, # beta1
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0.756515, # ramda1
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0.85, # rhol
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1.15, # rhoh
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)
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Database["Ag"] = AtType(
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"Ag",
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2.891814,
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1.106232,
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14.604100,
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14.604144,
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9.132010,
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4.870405,
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0.277758,
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0.419611,
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0.339710,
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0.750758,
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-1.729364,
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-0.255882,
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0.912050,
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-0.561432,
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-1.75,
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0.00,
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0.744561,
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-1.150650,
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0.783924,
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-1.748423,
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47,
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107.8682,
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-1.150650,
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4.870405,
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0.750758,
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0.85,
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1.15,
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)
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Database["Au"] = AtType(
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"Au",
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2.885034,
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1.529021,
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19.991632,
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19.991509,
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9.516052,
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5.075228,
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0.229762,
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0.356666,
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0.356570,
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0.748798,
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-2.937772,
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-0.500288,
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1.601954,
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-0.835530,
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-2.98,
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0.00,
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1.706587,
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-1.134778,
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1.021095,
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-2.978815,
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79,
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196.96654,
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-1.134778,
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5.075228,
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0.748798,
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0.85,
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1.15,
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)
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Database["Ni"] = AtType(
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"Ni",
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2.488746,
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2.007018,
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27.562015,
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27.562031,
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8.383453,
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4.471175,
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0.429046,
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0.633531,
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0.443599,
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0.820658,
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-2.693513,
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-0.076445,
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0.241442,
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-2.375626,
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-2.70,
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0.00,
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0.265390,
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-0.152856,
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0.445470,
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-2.7,
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28,
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58.6934,
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-0.152856,
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4.471175,
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0.820658,
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0.85,
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1.15,
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)
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Database["Pd"] = AtType(
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"Pd",
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2.750897,
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1.595417,
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21.335246,
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21.940073,
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8.697397,
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4.638612,
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0.406763,
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0.598880,
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0.397263,
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0.754799,
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-2.321006,
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-0.473983,
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1.615343,
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-0.231681,
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-2.36,
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0.00,
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1.481742,
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-1.675615,
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1.130000,
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-2.352753,
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46,
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106.42,
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-1.675615,
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4.638612,
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0.754799,
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0.85,
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1.15,
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)
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Database["Pt"] = AtType(
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"Pt",
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2.771916,
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2.336509,
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33.367564,
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35.205357,
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7.105782,
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3.789750,
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0.556398,
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0.696037,
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0.385255,
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0.770510,
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-1.455568,
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-2.149952,
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0.528491,
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1.222875,
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-4.17,
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0.00,
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3.010561,
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-2.420128,
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1.450000,
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-4.145597,
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78,
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195.08,
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-2.420128,
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3.789750,
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0.770510,
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0.25,
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1.15,
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)
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Database["Al"] = AtType(
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"Al",
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2.863924,
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1.403115,
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20.418205,
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23.195740,
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6.613165,
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3.527021,
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0.314873,
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0.365551,
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0.379846,
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0.759692,
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-2.807602,
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-0.301435,
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1.258562,
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-1.247604,
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-2.83,
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0.00,
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0.622245,
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-2.488244,
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0.785902,
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-2.824528,
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13,
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26.981539,
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-2.488244,
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3.527021,
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0.759692,
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0.85,
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1.15,
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)
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Database["Pb"] = AtType(
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"Pb",
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3.499723,
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0.647872,
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8.450154,
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8.450063,
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9.121799,
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5.212457,
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0.161219,
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0.236884,
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0.250805,
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0.764955,
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-1.422370,
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-0.210107,
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0.682886,
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-0.529378,
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-1.44,
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0.00,
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0.702726,
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-0.538766,
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0.935380,
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-1.439436,
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82,
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207.2,
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-0.538766,
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5.212457,
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0.764955,
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0.85,
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1.15,
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)
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Database["Fe"] = AtType(
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"Fe",
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2.481987,
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1.885957,
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20.041463,
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20.041463,
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9.818270,
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5.236411,
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0.392811,
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0.646243,
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0.170306,
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0.340613,
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-2.534992,
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-0.059605,
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0.193065,
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-2.282322,
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-2.54,
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0.00,
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0.200269,
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-0.148770,
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0.391750,
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-2.539945,
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26,
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55.847,
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-0.148770,
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5.236411,
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0.340613,
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0.85,
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1.15,
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)
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Database["Mo"] = AtType(
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"Mo",
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2.728100,
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2.723710,
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29.354065,
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29.354065,
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8.393531,
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4.476550,
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0.708787,
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1.120373,
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0.137640,
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0.275280,
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-3.692913,
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-0.178812,
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0.380450,
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-3.133650,
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-3.71,
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0.00,
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0.875874,
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0.776222,
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0.790879,
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-3.712093,
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42,
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95.94,
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0.776222,
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4.476550,
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0.275280,
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0.85,
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1.15,
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)
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Database["Ta"] = AtType(
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"Ta",
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2.860082,
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3.086341,
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33.787168,
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33.787168,
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8.489528,
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4.527748,
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0.611679,
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1.032101,
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0.176977,
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0.353954,
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-5.103845,
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-0.405524,
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1.112997,
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-3.585325,
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-5.14,
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0.00,
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1.640098,
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0.221375,
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0.848843,
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-5.141526,
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73,
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180.9479,
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0.221375,
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4.527748,
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0.353954,
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0.85,
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1.15,
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)
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Database["W"] = AtType(
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"W",
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2.740840,
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3.487340,
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37.234847,
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37.234847,
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8.900114,
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4.746728,
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0.882435,
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1.394592,
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0.139209,
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0.278417,
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-4.946281,
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-0.148818,
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|
0.365057,
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|
-4.432406,
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-4.96,
|
|
0.00,
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|
0.661935,
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|
0.348147,
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0.582714,
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-4.961306,
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74,
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|
183.84,
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|
0.348147,
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|
4.746728,
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|
0.278417,
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|
0.85,
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1.15,
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)
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Database["Mg"] = AtType(
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"Mg",
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3.196291,
|
|
0.544323,
|
|
7.132600,
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|
7.132600,
|
|
10.228708,
|
|
5.455311,
|
|
0.137518,
|
|
0.225930,
|
|
0.5,
|
|
1.0,
|
|
-0.896473,
|
|
-0.044291,
|
|
0.162232,
|
|
-0.689950,
|
|
-0.90,
|
|
0.00,
|
|
0.122838,
|
|
-0.226010,
|
|
0.431425,
|
|
-0.899702,
|
|
12,
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|
24.305,
|
|
-0.226010,
|
|
5.455311,
|
|
1.0,
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|
0.85,
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|
1.15,
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)
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Database["Co"] = AtType(
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"Co",
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|
2.505979,
|
|
1.975299,
|
|
27.206789,
|
|
27.206789,
|
|
8.679625,
|
|
4.629134,
|
|
0.421378,
|
|
0.640107,
|
|
0.5,
|
|
1.0,
|
|
-2.541799,
|
|
-0.219415,
|
|
0.733381,
|
|
-1.589003,
|
|
-2.56,
|
|
0.00,
|
|
0.705845,
|
|
-0.687140,
|
|
0.694608,
|
|
-2.559307,
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27,
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|
58.9332,
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|
-0.687140,
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|
4.629134,
|
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1.0,
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0.85,
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|
1.15,
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)
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Database["Ti"] = AtType(
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"Ti",
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2.933872,
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|
1.863200,
|
|
25.565138,
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|
25.565138,
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|
8.775431,
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|
4.680230,
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|
0.373601,
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|
0.570968,
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|
0.5,
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1.0,
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-3.203773,
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-0.198262,
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0.683779,
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-2.321732,
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-3.22,
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0.00,
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0.608587,
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-0.750710,
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0.558572,
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-3.219176,
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22,
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|
47.88,
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-0.750710,
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4.680230,
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1.0,
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0.85,
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1.15,
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)
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Database["Zr"] = AtType(
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"Zr",
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3.199978,
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2.230909,
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30.879991,
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30.879991,
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8.559190,
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4.564902,
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0.424667,
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0.640054,
|
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0.5,
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1.0,
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-4.485793,
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-0.293129,
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0.990148,
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-3.202516,
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-4.51,
|
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0.00,
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|
0.928602,
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-0.981870,
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0.597133,
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-4.509025,
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40,
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91.224,
|
|
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|
|
4.564902,
|
|
1.0,
|
|
0.85,
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1.15,
|
|
)
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|
Database["Cr"] = AtType(
|
|
"Cr",
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2.493879,
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1.793835,
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17.641302,
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|
19.60545,
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|
8.604593,
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7.170494,
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1.551848,
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|
1.827556,
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0.18533,
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|
0.277995,
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|
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|
0.039608,
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-2.245972,
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|
-2.02,
|
|
0.00,
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|
-0.056517,
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|
0.439144,
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|
0.456,
|
|
-2.020038,
|
|
24,
|
|
51.9961,
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|
0.439144,
|
|
7.170494,
|
|
0.277995,
|
|
0.85,
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|
1.15
|
|
)
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