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#                                                                             #
#           element_data.txt -- This data file is part of SMACT               #
#                                                                             #
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#                                                                             #
# This table provides elemental properties which are accessed by the Element  #
# class. For efficiency the contents are cached in memory the first time they #
# are accessed by smact.data_loader.                                          #
#                                                                             #
# Symbol: Standard chemical symbol used as index throughout SMACT             #
#                                                                             #
# Name:   Standard chemical name of element                                   #
#                                                                             #
# Z:      Proton number                                                       #
#                                                                             #
# Mass:   Relative atomic mass in atomic mass units (i.e. 1/12 * mass of C-12)#
#         Values obtained from NIST Standard Reference Database 144           #
#         (J. S. Coursey, D. J. Schwab, J. J. Tsai, NIST Physical Measurement #
#         Laboratory) in 2016. Where the relative abundance of isotopes is    #
#         unknown or a range of values is provided, a simple mean was taken.  #
#                                                                             #
# r_cov:  Covalent radius in Angstroms                                        #
#         Ref: Cordero et al. (2008) DOI:10.1039/B801115J                     #
#                                                                             #
# e_affinity: Electron affinity in eV. NIST-recommended values.               #
#         Note that unspecified negative values (originally reported as '<0') #
#         are listed as 'None' in this table. Electron affinities of elements #
#         Fr (Z=87) and above are unknown, and also listed as 'None'.         #
#         Ref: Andersen et al. (1999) DOI: 10.1063/1.556047                   #
#                                                                             #
# p_eig:  Highest occupied p-state eigenvalue in eV. Based on approximate     #
#         Hartree-Fock calculations published by Herman & Skillman (1963);    #
#         the relevant values were tabulated and converted to eV by Harrison  #
#         (1980). Harrison's values are used here.                            #
#                                                                             #
# s_eig:  Highest occupied s-state eigenvalue in eV. The source is the same   #
#         as for p_states.                                                    #
#                                                                             #
# Abundance: Crustal abundance in mg/kg.                                      #
#         Ref: CRC Handbook of Chemistry and Physics, 92nd Ed. (2011)         #
#                                                                             #
# el_neg: Pauling electronegativity                                           #
#         Ref: CRC Handbook of Chemistry and Physics, 92nd Ed. (2011)         #
#         Elements 95 (Am) and above are assigned the value 1.3 as            #
#         recommended by Pauling (The Nature of the Chemical Bond, 1939)      #
#         The value of 3.0 for Krypton was computed by Allen and Huheey (1980)#
#         from the bond energy of KrF2. DOI: 10.1016/0022-1902(80)80132-1     #
#                                                                             #
# ion_pot: Ionisation potential in eV.                                        #
#         Ref: NIST Atomic Spectra Database, http://physics.nist.gov/asd      #
#         [Accessed April 2016]                                               #
#                                                                             #
#   dipol: Static dipole polarizability in 1.6488e-41 C m^2 / V               #
#          Ref: http://ctcp.massey.ac.nz/index.php?menu=dipole&page=dipole    #
#          Calculated values using the best available data for each element.  #
#                                                                             #
###############################################################################
#
#Symbol  Name         Z     Mass          r_cov  e_affinity   p_eig     s_eig  Abundance el_neg  ion_pot         dipol
H        Hydrogen     1      1.0078250322 0.31   0.75420375    None      None  1.40e+03  2.20    13.598434005136  4.51
He       Helium       2      4.0026020000 0.28   None          None    -23.40  8.00e-03  None    24.587387936     1.38
Li       Lithium      3      6.9675000000 1.28   0.618049      None     -5.48  2.00e+01  0.98    5.391714761      164.11
Be       Beryllium    4      9.0121831000 0.96   None         -4.14     -8.17  2.80e+00  1.57    9.322699         37.71
B        Boron        5     10.8135000000 0.84   0.279723     -6.64    -12.54  1.00e+01  2.04    8.2980190        20.53
C        Carbon       6     12.0106000000 0.76   1.262118     -8.97    -17.52  2.00e+02  2.55    11.260300        11.26
N        Nitrogen     7     14.0068550000 0.71   -0.07       -11.47    -23.04  1.90e+01  3.04    14.53413         7.41
O        Oxygen       8     15.9994000000 0.66   1.461112    -14.13    -29.14  4.61e+05  3.44    13.618054        5.24
F        Fluorine     9     18.9984031630 0.57   3.4011887   -16.99    -35.80  5.85e+02  3.98    17.42282         3.70
Ne       Neon         10    20.1797000000 0.58   None        -20.00    -43.20  5.00e-03  None    21.564540        2.68
Na       Sodium       11    22.9897692800 1.66   0.547926      None     -5.13  2.36e+04  0.93    5.1390767        162.60
Mg       Magnesium    12    24.3055000000 1.41   None         -2.99     -6.86  2.33e+04  1.31    7.646235         70.76
Al       Aluminium    13    26.9815385000 1.21   0.43283      -4.86    -10.11  8.23e+04  1.61    5.985768         55.40
Si       Silicon      14    28.0850000000 1.11   1.389521     -6.52    -13.55  2.82e+05  1.90    8.151683         37.31
P        Phosphorus   15    30.9737619980 1.07   0.7465       -8.33    -17.10  1.05e+03  2.19    10.486686        24.90
S        Sulfur       16    32.0675000000 1.05   2.0771029   -10.27    -20.80  3.50e+00  2.58    10.36001         19.37
Cl       Chlorine     17    35.4515000000 1.02   3.612724    -12.31    -24.63  1.45e+02  3.16    12.96763         14.57
Ar       Argon        18    39.9480000000 1.06   None        -14.50    -28.70  3.50e+00  None    15.7596112       11.10
K        Potassium    19    39.0983000000 2.03   0.501459      None     -4.19  2.09e+04  0.82    4.34066354       291.10
Ca       Calcium      20    40.0780000000 1.76   0.02455       None     -5.41  4.15e+04  1.00    6.11315520       160.77
Sc       Scandium     21    44.9559080000 1.70   0.188         None     -5.85  2.20e+01  1.36    6.56149          120.00
Ti       Titanium     22    47.8670000000 1.60   0.084         None      None  5.65e+03  1.54    6.82812          99.00
V        Vanadium     23    50.9415000000 1.53   0.525         None      None  1.20e+02  1.63    6.746187         84.00
Cr       Chromium     24    51.9961000000 1.39   0.67584       None      None  1.02e+02  1.66    6.76651          78.00
Mn       Manganese    25    54.9380440000 1.39   None          None      None  9.50e+02  1.55    7.434038         63.00
Fe       Iron         26    55.8450000000 1.32   0.151         None      None  5.63e+04  1.83    7.9024678        57.00
Co       Cobalt       27    58.9331940000 1.26   0.6633        None      None  2.50e+01  1.88    7.88101          51.00
Ni       Nickel       28    58.6934000000 1.24   1.15716       None      None  8.40e+01  1.91    7.639877         46.00
Cu       Copper       29    63.5460000000 1.32   1.23578      -6.92     -6.92  6.00e+01  1.90    7.726380         46.50
Zn       Zinc         30    65.3800000000 1.22   None         -3.38     -8.40  7.00e+01  1.65    9.3941968        38.67
Ga       Gallium      31    69.7230000000 1.22   0.41         -4.90    -11.37  1.90e+01  1.81    5.9993018        51.40
Ge       Germanium    32    72.6300000000 1.20   1.232712     -6.63    -14.38  1.50e+00  2.01    7.899435         39.43
As       Arsenic      33    74.9215950000 1.19   0.814        -7.91    -17.33  1.80e+00  2.18    9.7886           29.80
Se       Selenium     34    78.9710000000 1.20   2.02067      -9.53    -20.32  5.00e-02  2.55    9.752392         26.24
Br       Bromine      35    79.9040000000 1.20   3.3635880   -11.20    -23.35  2.40e+00  2.96    11.81381         21.03
Kr       Krypton      36    83.7980000000 1.16   None        -13.00    -26.50  1.00e-04  3.0     13.9996049       16.01
Rb       Rubidium     37    85.4678000000 2.20   0.485916      None     -3.94  9.00e+01  0.82    4.177128         316.20
Sr       Strontium    38    87.6200000000 1.95   0.05206       None     -5.00  3.70e+02  0.95    5.69486720       190.82
Y        Yttrium      39    88.9058400000 1.90   0.307         None     -5.53  3.30e+01  1.22    6.21726          153.00
Zr       Zirconium    40    91.2240000000 1.75   0.426         None      None  1.65e+02  0.33    6.63390          121.00
Nb       Niobium      41    92.9063700000 1.64   0.893         None      None  2.20e+02  1.6     6.75885          106.00
Mo       Molybdenum   42    95.9500000000 1.54   0.7472        None      None  1.20e+00  2.16    7.09243          72.50
Tc       Technetium   43    98.0000000000 1.47   0.55          None      None      None  2.10    7.11938          80.40
Ru       Ruthenium    44   101.0700000000 1.46   1.04638       None      None      None  2.2     7.36050          65.00
Rh       Rhodium      45   102.9055000000 1.42   1.14289       None      None  1.00e-03  2.28    7.45890          58.00
Pd       Palladium    46   106.4200000000 1.39   0.56214       None      None  1.50e-02  2.20    8.33686          32.00
Ag       Silver       47   107.8682000000 1.45   1.30447      -2.05     -6.41  7.50e-02  1.93    7.576234         52.50
Cd       Cadmium      48   112.4140000000 1.44   None         -3.38     -7.70  1.50e-01  1.69    8.993820         46.80
In       Indium       49   114.8180000000 1.42   0.404        -4.69    -10.12  2.50e-01  1.78    5.7863554        62.40
Sn       Tin          50   118.7100000000 1.39   1.112066     -5.94    -12.50  2.30e+00  1.96    7.343917         52.91
Sb       Antimony     51   121.7600000000 1.39   1.047401     -7.24    -14.80  2.00e-01  2.05    8.608389         42.20
Te       Tellurium    52   127.6000000000 1.38   1.970875     -8.59    -17.11  1.00e-03  2.1     9.00966          37.00
I        Iodine       53   126.9044700000 1.39   3.059038     -9.97    -19.42  4.50e-01  2.66    10.45126         34.60
Xe       Xenon        54   131.2930000000 1.40   None        -11.40    -21.80  3.00e-05  2.60    12.1298431       27.42
Cs       Caesium      55   132.9054519600 2.44   0.471626      None     -3.56  3.00e+00  0.79    3.893905548      399.00
Ba       Barium       56   137.3270000000 2.15   0.14462       None     -4.45  4.25e+02  0.89    5.211664         275.68
La       Lanthanum    57   138.9054700000 2.07   0.47          None     -4.86  3.90e+01  1.10    5.5769           213.70
Ce       Cerium       58   140.1160000000 2.04   0.5           None      None  6.65e+01  1.12    5.5386           204.70
Pr       Praseodymium 59   140.9076600000 2.03   0.5           None      None  9.20e+00  1.13    5.473            215.80
Nd       Neodymium    60   144.2420000000 2.01   0.5           None      None  4.15e+01  1.14    5.5250           208.40
Pm       Promethium   61   145.0000000000 1.99   0.5           None      None      None  None    5.582            200.20
Sm       Samarium     62   150.3600000000 1.98   0.5           None      None  7.05e+00  1.17    5.64371          192.10
Eu       Europium     63   151.9640000000 1.98   0.5           None      None  2.00e+00  1.20    5.67040385       184.20
Gd       Gadolinium   64   157.2500000000 1.96   0.5           None      None  6.20e+00  1.20    6.14980          158.30
Tb       Terbium      65   158.9253500000 1.94   0.5           None      None  1.20e+00  1.20    5.8638           169.50
Dy       Dysprosium   66   162.5000000000 1.92   0.5           None      None  5.20e+00  1.22    5.938905         162.70
Ho       Holmium      67   164.9303300000 1.92   0.5           None      None  1.30e+00  1.23    6.0215           156.30
Er       Erbium       68   167.2590000000 1.89   0.5           None      None  3.50e+00  1.24    6.1077           150.20
Tm       Thulium      69   168.9342200000 1.90   0.5           None      None  5.20e-01  1.25    6.18431          144.30
Yb       Ytterbium    70   173.0540000000 1.87   0.5           None      None  3.20e+00  1.1    6.254159          138.90
Lu       Lutetium     71   174.9668000000 1.87   0.5           None      None  8.00e+01  1.0     5.425871         137.20
Hf       Hafnium      72   178.4900000000 1.75   0             None      None  3.00e+00  1.3     6.825069         109.00
Ta       Tantalum     73   180.9478800000 1.70   0.322         None      None  2.00e+00  1.5     7.549571         73.70
W        Tungsten     74   183.8400000000 1.62   0.815         None      None  1.25e+00  1.7     7.86403          68.10
Re       Rhenium      75   186.2070000000 1.51   0.15          None      None  7.00e-04  1.9     7.83352          65.60
Os       Osmium       76   190.2300000000 1.44   1.0778        None      None  1.50e-03  2.2     8.43823          57.80
Ir       Iridium      77   192.2170000000 1.41   1.56436       None      None  1.00e-03  2.2     8.96702          51.70
Pt       Platinum     78   195.0840000000 1.36   2.1251        None      None  5.00e-03  2.2     8.95883          44.00
Au       Gold         79   196.9665690000 1.36   2.30861      -2.38     -6.48  4.00e-03  2.4     9.225553         36.10
Hg       Mercury      80   200.5920000000 1.32   None         -3.48     -7.68  8.50e-02  1.9     10.437504        34.27
Tl       Thallium     81   204.3835000000 1.45   0.377        -4.61     -9.92  8.50e-01  1.8     6.1082871        50.30
Pb       Lead         82   207.2000000000 1.46   0.364        -5.77    -12.07  1.40e+01  1.8     7.416796         47.71
Bi       Bismuth      83   208.9804000000 1.48   0.942363     -6.97    -14.15  8.50e-03  1.9     7.285516         48.60
Po       Polonium     84   209.0000000000 1.40   1.9          -8.19    -16.21  2.00e-10  2.0     8.414            46.00
At       Astatine     85   210.0000000000 1.50   2.8          -9.44    -18.24      None  2.2     9.31751          43.00
Rn       Radon        86   222.0000000000 1.50   None          None    -20.31      None  None    10.74850         34.33
Fr       Francium     87   223.0000000000 2.60   None          None     -3.40      None  0.7     4.0727409        317.80
Ra       Radium       88   226.0000000000 2.21   None          None     -4.24  9.00e-07  0.9     5.278424         242.42
Ac       Actinium     89   227.0000000000 2.15   None          None     -4.63  5.50e-10  1.1     5.380226         203.30
Th       Thorium      90   232.0377000000 2.06   None        -10.71      None  9.60e+00  1.3     6.3067           217.00
Pa       Protactinium 91   231.0358800000 2.00   None          None      None  1.40e-06  1.5     5.89             154.40
U        Uranium      92   238.0289100000 1.96   None          None      None  2.70e+00  1.7     6.19405          127.80
Np       Neptunium    93   237.0000000000 1.90   None          None      None      None  1.3     6.2655           150.50
Pu       Plutonium    94   244.0000000000 1.87   None          None      None      None  1.3     6.0258           132.20
Am       Americium    95   242.0591053000 1.80   None          None      None      None  1.3     5.9738           131.20
Cm       Curium       96   245.0654423000 1.69   None          None      None      None  1.3     5.9914           143.60
Bk       Berkelium    97   248.0726475000 None   None          None      None      None  1.3     6.1978           125.30
Cf       Californium  98   250.5781189750 None   None          None      None      None  1.3     6.2817           121.50
Es       Einsteinium  99   252.0829800000 None   None          None      None      None  1.3     6.3676           117.50
Fm       Fermium      100  257.0951061000 None   None          None      None      None  1.3     6.50             113.40
Md       Mendelevium  101  259.1010400000 None   None          None      None      None  1.3     6.58             109.40
No       Nobelium     102  259.1010300000 None   None          None      None      None  1.3     6.65             105.40
Lr       Lawrencium   103  262.1096100000 None   None          None      None      None  None    4.96             None
