From 63cfcb4cb153e6f504fa63bfad6880c10a6c3140 Mon Sep 17 00:00:00 2001 From: alejandragallego-M Date: Wed, 7 Aug 2024 17:07:54 -0400 Subject: [PATCH 1/4] Addition of dipole polarizability data for isolated atoms --- atomdb/data/data_info.csv | 1 + atomdb/data/elements_data.csv | 252 +++++++++++++++++----------------- 2 files changed, 127 insertions(+), 126 deletions(-) diff --git a/atomdb/data/data_info.csv b/atomdb/data/data_info.csv index 68d480bb..31efcd8e 100644 --- a/atomdb/data/data_info.csv +++ b/atomdb/data/data_info.csv @@ -17,6 +17,7 @@ at_radius,atomic radius,cr,Clementi-Raimondi atomic radius,"E. Clementi, D. L. R eneg,Electronegativity,pauling,Pauling electronegativity,"A. L. Allred, J. Inorg. Nuc. Chem. 17, 215 (1961)",http://dx.doi.org/10.1016/0022-1902(61)80142-5, pold,Isolated atom dipole polarizability,crc,Isolated atom dipole polarizability,"CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 2003).",,"If multiple values were present in the CRC book, the value used in Erin's postg code is taken" pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1" +pold,Isolated atom dipole polarizability,sn,Isolated atom dipole polarizability,"Schwerdtfeger, P., & Nagle, J. K. (2018). Molecular Physics, 117(9-12), 1200-1225.",https://doi.org/10.1080/00268976.2018.1535143,"For Lv no value currently available" c6,Isolated atom C6 dispersion coefficients,chu,Isolated atom C6 dispersion coefficients,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nK. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976)\nhttp://dx.doi.org/10.1063/1.432569" mass,Atomic mass,stb,IUPAC atomic mass (or weight for the chemists),"Thomas Prohaska et. al. Pure Appl. Chem. 2022, 94",https://doi.org/10.1515/pac-2019-0603,"For Tc, Pm, Po - Ac, Np, Pu, Am-Og the mass of the most abundant isotope or with longer half-life taken from https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl" mass,Atomic mass,nist,NIST atomic mass,,https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl,Mass of the most common isotope diff --git a/atomdb/data/elements_data.csv b/atomdb/data/elements_data.csv index 79d9f9e9..aa754b10 100644 --- a/atomdb/data/elements_data.csv +++ b/atomdb/data/elements_data.csv @@ -1,126 +1,126 @@ -#Periodic Table data.,,,,,,,,,,,,,,,,,,,,,,, -# First row indicates the property,,,,,,,,,,,,,,,,,,,,,,, -# Second row indicates the source/alternative for a given property (can be empty) it is used to link the references with the values,,,,,,,,,,,,,,,,,,,,,,, -# Third row indicates the units,,,,,,,,,,,,,,,,,,,,,,, -,,,,,,,,,,,,,,,,,,,,,,, -atnum,symbol,name,group,period,mult,cov_radius,cov_radius,cov_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,at_radius,at_radius,eneg,pold,pold,c6,mass,mass -,,,,,,cordero,bragg,slater,bondi,truhlar,rt,batsanov,dreiding,uff,mm3,wc,cr,pauling,crc,chu,chu,stb,nist -int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,2angstrom,2angstrom,angstrom,angstrom,angstrom,float,angstrom**3,au,au,amu,amu -1,H,Hydrogen,1,1,2,0.31,,0.25,1.2,,1.1,,3.195,2.886,1.62,0.529192875,0.53,2.2,0.666793,4.5,6.499026705,1.007975,1.007825032 -2,He,Helium,18,1,1,0.28,,,1.4,,,,,2.362,1.53,0.291,0.31,,0.204956,1.38,1.42,4.002602,4.002603254 -3,Li,Lithium,1,2,2,1.28,1.5,1.45,1.81,,,2.2,,2.451,2.55,1.586,1.67,0.98,24.3,164,1392,6.9675,7.016003437 -4,Be,Beryllium,2,2,1,0.96,1.15,1.05,,1.53,,1.9,,2.745,2.23,1.04,1.12,1.57,5.6,38,227,9.0121831,9.0121831 -5,B,Boron,13,2,2,0.84,,0.85,,1.92,,1.8,4.02,4.083,2.15,0.776,0.87,2.04,3.03,21,99.5,10.8135,11.00930536 -6,C,Carbon,14,2,3,0.7445337366,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,46.6,12.0106,12 -7,N,Nitrogen,15,2,4,0.71,0.65,0.65,1.55,,1.64,1.6,3.6621,3.66,1.93,0.521,0.56,3.04,1.1,7.4,24.2,14.006855,14.003074 -8,O,Oxygen,16,2,3,0.66,0.65,0.6,1.52,,1.58,1.55,3.4046,3.5,1.82,0.45,0.48,3.44,0.802,5.4,15.6,15.9994,15.99491462 -9,F,Fluorine,17,2,2,0.57,0.67,0.5,1.47,,1.46,1.5,3.472,3.364,1.71,0.396,0.42,3.98,0.557,3.8,9.52,18.99840316,18.99840316 -10,Ne,Neon,18,2,1,0.58,,,1.54,,1.81,,,3.243,1.6,0.354,0.38,,0.3956,2.67,6.2,20.1797,19.99244018 -11,Na,Sodium,1,3,2,1.66,1.77,1.8,2.27,,1.76,2.4,,2.983,2.7,1.713,1.9,0.93,24.11,163,1518,22.98976928,22.98976928 -12,Mg,Magnesium,2,3,1,1.41,1.42,1.5,1.73,,1.87,2.2,,3.021,2.43,1.279,1.45,1.31,10.6,71,626,24.3055,23.9850417 -13,Al,Aluminium,13,3,2,1.21,1.35,1.25,,1.84,2.03,2.1,4.39,4.499,2.36,1.312,1.18,1.61,6.8,60,528,26.9815385,26.9815385 -14,Si,Silicon,14,3,3,1.11,1.17,1.1,2.1,,,2.1,4.27,4.295,2.29,1.068,1.11,1.9,5.38,37,305,28.085,27.97692653 -15,P,Phosphorus,15,3,4,1.07,,1,1.8,,,1.95,4.15,4.147,2.22,0.919,0.98,2.19,3.63,25,185,30.973762,30.973762 -16,S,Sulfur,16,3,3,1.05,1.02,1,1.8,,,1.8,4.03,4.035,2.15,0.81,0.88,2.58,2.9,19.6,134,32.0675,31.97207117 -17,Cl,Chlorine,17,3,2,1.02,1.05,1,1.75,,,1.8,3.9503,3.947,2.07,0.725,0.79,3.16,2.18,15,94.6,35.4515,34.96885268 -18,Ar,Argon,18,3,1,1.06,,,1.88,,,,,3.868,1.99,0.659,0.71,,1.6411,11.1,64.2,39.948,39.96238312 -19,K,Potassium,1,4,2,2.03,2.07,2.2,2.75,,,2.8,,3.812,3.09,2.162,2.43,0.82,43.4,294,3923,39.0983,38.96370649 -20,Ca,Calcium,2,4,1,1.76,1.7,1.8,,2.31,,2.4,,3.399,2.81,1.69,1.94,1,22.8,160,2163,40.078,39.96259086 -21,Sc,Scandium,3,4,2,1.7,,1.6,,,,2.3,,3.295,2.61,1.57,1.84,1.36,17.8,120,1383,44.955908,44.955908 -22,Ti,Titanium,4,4,3,1.6,1.4,1.4,,,,2.15,,3.175,2.39,1.477,1.76,1.54,14.6,98,1044,47.867,47.94794198 -23,V,Vanadium,5,4,4,1.53,,1.35,,,,2.05,,3.144,2.29,1.401,1.71,1.63,12.4,84,832,50.9415,50.94395704 -24,Cr,Chromium,6,4,7,1.39,1.4,1.4,,,,2.05,,3.023,2.25,1.453,1.66,1.66,11.6,78,602,51.9961,51.94050623 -25,Mn,Manganese,7,4,6,1.553504,1.47,1.4,,,,2.05,,2.961,2.24,1.278,1.61,1.55,9.4,63,552,54.938044,54.938044 -26,Fe,Iron,8,4,5,1.4841791045,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,482,55.845,55.93493633 -27,Co,Cobalt,9,4,4,1.2975449102,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,408,58.933194,58.933194 -28,Ni,Nickel,10,4,3,1.24,1.35,1.35,,,,2,,2.834,2.22,1.139,1.49,1.91,6.8,48,373,58.6934,57.93534241 -29,Cu,Copper,11,4,2,1.32,1.37,1.35,,,,2,,3.495,2.26,1.191,1.45,1.9,6.2,42,253,63.546,62.92959772 -30,Zn,Zinc,12,4,1,1.22,1.32,1.35,,,,2.1,,2.763,2.29,1.065,1.42,1.65,5.75,40,284,65.38,63.92914201 -31,Ga,Gallium,13,4,2,1.22,,1.3,1.87,,,2.1,4.39,4.383,2.46,1.254,1.36,1.81,8.12,60,498,69.723,68.9255735 -32,Ge,Germanium,14,4,3,1.2,,1.25,,2.11,,2.1,4.27,4.28,2.44,1.09,1.25,2.01,6.07,41,354,72.63,73.92117776 -33,As,Arsenic,15,4,4,1.19,1.26,1.15,1.85,,,2.05,4.15,4.23,2.36,1.001,1.14,2.18,4.31,29,246,74.921595,74.921595 -34,Se,Selenium,16,4,3,1.2,1.17,1.15,1.9,,,1.9,4.03,4.205,2.29,0.918,1.03,2.55,3.77,25,210,78.971,79.9165218 -35,Br,Bromine,17,4,2,1.2,1.19,1.15,1.83,,,1.9,3.95,4.189,2.22,0.851,0.94,2.96,3.05,20,162,79.904,78.9183376 -36,Kr,Krypton,18,4,1,1.16,,,2.02,,,,,4.141,2.15,0.795,0.88,,2.4844,16.7,130,83.798,83.91149773 -37,Rb,Rubidium,1,5,2,2.2,2.25,2.35,,3.03,,2.9,,4.114,3.25,2.287,2.65,0.82,47.3,320,4769,85.4678,84.91178974 -38,Sr,Strontium,2,5,1,1.95,1.95,2,,2.49,,2.55,,3.641,3,1.836,2.19,0.95,27.6,199,3175,87.62,87.9056125 -39,Y,Yttrium,3,5,2,1.9,,1.8,,,,2.4,,3.345,2.71,1.693,2.12,1.22,22.7,,,88.90584,88.90584 -40,Zr,Zirconium,4,5,3,1.75,,1.55,,,,2.3,,3.124,2.54,1.593,2.06,1.33,17.9,,,91.224,89.9046977 -41,Nb,Niobium,5,5,6,1.64,,1.45,,,,2.15,,3.165,2.43,1.589,1.98,,15.7,,,92.90637,92.90637 -42,Mo,Molybdenum,6,5,7,1.54,,1.45,,,,2.1,,3.052,2.39,1.52,1.9,2.16,12.8,,,95.95,97.90540482 -43,Tc,Technetium,7,5,6,1.47,,1.35,,,,2.05,,2.998,2.36,1.391,1.83,,11.4,,,97.9072124,97.9072124 -44,Ru,Ruthenium,8,5,5,1.46,,1.3,,,,2.05,,2.963,2.34,1.41,1.78,,9.6,,,101.07,101.9043441 -45,Rh,Rhodium,9,5,4,1.42,,1.35,,,,2,,2.929,2.34,1.364,1.73,2.28,8.6,,,102.9055,102.9055 -46,Pd,Palladium,10,5,1,1.39,,1.4,,,,2.05,,2.899,2.37,0.567,1.69,2.2,4.8,,,106.42,105.9034804 -47,Ag,Silver,11,5,2,1.45,1.77,1.6,,,,2.1,,3.148,2.43,1.286,1.65,1.93,7.2,,,107.8682,106.9050916 -48,Cd,Cadmium,12,5,1,1.44,1.6,1.55,,,,2.2,,2.848,2.5,1.184,1.61,1.69,7.36,,,112.414,113.9033651 -49,In,Indium,13,5,2,1.42,,1.55,1.93,,,2.2,4.59,4.463,2.64,1.382,1.56,1.78,10.2,75,779,114.818,114.818 -50,Sn,Tin,14,5,3,1.39,1.4,1.45,2.17,,,2.25,4.47,4.392,2.59,1.24,1.45,1.96,7.7,60,659,118.71,119.9022016 -51,Sb,Antimony,15,5,4,1.39,1.4,1.45,,2.06,,2.2,4.35,4.42,2.52,1.193,1.33,2.05,6.6,44,492,121.76,120.903812 -52,Te,Tellurium,16,5,3,1.38,1.33,1.4,2.06,,,2.1,4.23,4.47,2.44,1.111,1.23,,5.5,40,445,127.6,129.9062227 -53,I,Iodine,17,5,2,1.39,1.4,1.4,1.98,,,2.1,4.15,4.5,2.36,1.044,1.15,2.66,5.35,35,385,126.90447,126.90447 -54,Xe,Xenon,18,5,1,1.4,,,2.16,,,,,4.404,2.28,0.986,1.08,,4.044,,,131.293,131.9041551 -55,Cs,Caesium,1,6,2,2.44,2.37,2.6,,3.43,,3,,4.517,3.44,2.518,2.98,0.79,59.42,,,132.905452,132.905452 -56,Ba,Barium,2,6,1,2.15,2.1,2.15,,2.68,,2.7,,3.703,3.07,2.06,2.53,0.89,39.7,,,137.327,137.905247 -57,La,Lanthanum,,6,2,2.07,,1.95,,,,2.5,,3.522,2.78,1.915,,1.1,31.1,,,138.90547,138.9063563 -58,Ce,Cerium,,6,1,2.04,,1.85,,,,,,3.556,2.74,1.978,,,29.6,,,140.116,139.9054431 -59,Pr,Praseodymium,,6,4,2.03,,1.85,,,,,,3.606,2.73,1.942,2.47,1.13,28.2,,,140.90766,140.90766 -60,Nd,Neodymium,,6,5,2.01,,1.85,,,,,,3.575,2.73,1.912,2.06,1.14,31.4,,,144.242,141.907729 -61,Pm,Promethium,,6,6,1.99,,1.85,,,,,,3.547,2.72,1.882,2.05,,30.1,,,144.9127559,144.9127559 -62,Sm,Samarium,,6,7,1.98,,1.85,,,,,,3.52,2.71,1.854,2.38,1.17,28.8,,,150.36,151.9197397 -63,Eu,Europium,,6,8,1.98,,1.85,,,,,,3.493,2.94,1.826,2.31,,27.7,,,151.964,152.921238 -64,Gd,Gadolinium,,6,9,1.96,,1.8,,,,,,3.368,2.71,1.713,2.33,1.2,23.5,,,157.25,157.9241123 -65,Tb,Terbium,,6,6,1.94,,1.75,,,,,,3.451,2.7,1.775,2.25,,25.5,,,158.92535,158.92535 -66,Dy,Dysprosium,,6,5,1.92,,1.75,,,,,,3.428,2.9,1.75,2.28,1.22,24.5,,,162.5,163.9291819 -67,Ho,Holmium,,6,4,1.92,,1.75,,,,,,3.409,2.67,1.727,2.26,1.23,23.6,,,164.93033,164.93033 -68,Er,Erbium,,6,3,1.89,,1.75,,,,,,3.391,2.67,1.703,2.26,1.24,22.7,,,167.259,165.9302995 -69,Tm,Thulium,,6,2,1.9,,1.75,,,,,,3.374,2.67,1.681,2.22,1.25,21.8,,,168.93422,168.93422 -70,Yb,Ytterbium,,6,1,1.87,,1.75,,,,,,3.355,2.79,1.658,2.22,,21,,,173.054,173.9388664 -71,Lu,Lutetium,3,6,2,1.87,,1.75,,,,,,3.64,2.65,1.553,2.17,1.27,21.9,,,174.9668,174.9407752 -72,Hf,Hafnium,4,6,3,1.75,,1.55,,,,2.25,,3.141,2.53,1.476,2.08,,16.2,,,178.49,179.946557 -73,Ta,Tantalum,5,6,4,1.7,,1.45,,,,2.2,,3.17,2.43,1.413,2,,13.1,,,180.94788,180.9479958 -74,W,Tungsten,6,6,5,1.62,,1.35,,,,2.1,,3.096,2.39,1.36,1.93,2.36,11.1,,,183.84,183.9509309 -75,Re,Rhenium,7,6,6,1.51,,1.35,,,,2.05,,2.954,2.37,1.31,1.88,,9.7,,,186.207,186.9557501 -76,Os,Osmium,8,6,5,1.44,,1.3,,,,2,,3.12,2.35,1.266,1.85,,8.5,,,190.23,191.961477 -77,Ir,Iridium,9,6,4,1.41,,1.35,,,,2,,2.84,2.36,1.227,1.8,2.2,7.6,,,192.217,192.9629216 -78,Pt,Platinum,10,6,3,1.36,,1.35,,,,2.05,,2.754,2.39,1.221,1.77,2.28,6.5,,,195.084,194.9647917 -79,Au,Gold,11,6,2,1.36,,1.35,,,,2.1,,3.293,2.43,1.187,1.74,2.54,5.8,,,196.966569,196.966569 -80,Hg,Mercury,12,6,1,1.32,,1.5,,,,2.05,,2.705,2.53,1.126,1.71,2,5.02,,,200.592,201.9706434 -81,Tl,Thallium,13,6,2,1.45,1.9,1.9,1.96,,,2.2,,4.347,2.59,1.319,1.56,2.04,7.6,,,204.3835,204.9744278 -82,Pb,Lead,14,6,3,1.46,,,2.02,,,2.3,,4.297,2.74,1.215,1.54,2.33,6.8,,,207.2,207.9766525 -83,Bi,Bismuth,15,6,4,1.48,1.48,1.6,,2.07,,2.3,,4.37,2.66,1.295,1.43,2.02,7.4,,,208.9804,208.9804 -84,Po,Polonium,16,6,3,1.4,,1.9,,1.97,,,,4.709,2.59,1.212,1.35,,6.8,,,208.9824308,208.9824308 -85,At,Astatine,17,6,2,1.5,,,,2.02,,,,4.75,2.51,1.146,1.27,,6,,,209.9871479,209.9871479 -86,Rn,Radon,18,6,1,1.5,,,,2.2,,,,4.765,2.43,1.09,1.2,,5.3,,,222.0175782,222.0175782 -87,Fr,Francium,1,7,2,2.6,,,,3.48,,,,4.9,3.64,2.447,,,47.1,,,223.019736,223.019736 -88,Ra,Radium,2,7,1,2.21,,2.15,,2.83,,,,3.677,3.27,2.042,,,38.3,,,226.0254103,226.0254103 -89,Ac,Actinium,,7,2,2.15,,1.95,,,,,,3.478,3.08,1.895,,,32.1,,,227.0277523,227.0277523 -90,Th,Thorium,,7,3,2.06,,1.8,,,,2.4,,3.396,2.74,1.788,,,32.1,,,232.0377,232.0377 -91,Pa,Protactinium,,7,4,2,,1.8,,,,,,3.424,2.64,1.804,,,25.4,,,231.03588,231.03588 -92,U,Uranium,,7,5,1.96,,1.75,,,,2.3,,3.395,2.52,1.775,,1.38,24.9,,,238.02891,238.0507884 -93,Np,Neptunium,,7,6,1.9,,1.75,,,,,,3.424,2.52,1.741,,1.36,24.8,,,237.0481736,237.0481736 -94,Pu,Plutonium,,7,7,1.87,,1.75,,,,,,3.424,2.52,1.784,,1.28,24.5,,,244.0642053,244.0642053 -95,Am,Americium,,7,8,1.8,,1.75,,,,,,3.381,,1.757,,,23.3,,,243.0613813,243.0613813 -96,Cm,Curium,,7,9,1.69,,,,,,,,3.326,,1.657,,,23,,,247.0703541,247.0703541 -97,Bk,Berkelium,,7,6,,,,,,,,,3.339,,1.626,,,22.7,,,247.0703073,247.0703073 -98,Cf,Californium,,7,5,,,,,,,,,3.313,,1.598,,,20.5,,,251.0795886,251.0795886 -99,Es,Einsteinium,,7,4,,,,,,,,,3.299,,1.576,,,19.7,,,252.08298,252.08298 -100,Fm,Fermium,,7,3,,,,,,,,,3.286,,1.557,,,23.8,,,257.0951061,257.0951061 -101,Md,Mendelevium,,7,2,,,,,,,,,3.274,,1.527,,,18.2,,,258.0984315,258.0984315 -102,No,Nobelium,,7,1,,,,,,,,,3.248,,1.581,,,17.5,,,259.10103,259.10103 -103,Lr,Lawrencium,3,7,2,,,,,,,,,3.236,,,,,,,,262.10961,262.10961 -104,Rf,Rutherfordium,4,7,3,,,,,,,,,,,,,,,,,267.12179,267.12179 -105,Db,Dubnium,5,7,4,,,,,,,,,,,,,,,,,268.12567,268.12567 -106,Sg,Seaborgium,6,7,5,,,,,,,,,,,,,,,,,271.13393,271.13393 -107,Bh,Bohrium,7,7,6,,,,,,,,,,,,,,,,,272.13826,272.13826 -108,Hs,Hassium,8,7,5,,,,,,,,,,,,,,,,,270.13429,270.13429 -109,Mt,Meitnerium,9,7,4,,,,,,,,,,,,,,,,,276.15159,276.15159 -110,Ds,Darmstadtium,10,7,3,,,,,,,,,,,,,,,,,281.16451,281.16451 -111,Rg,Roentgenium,11,7,2,,,,,,,,,,,,,,,,,280.16514,280.16514 -112,Cn,Copernicium,12,7,1,,,,,,,,,,,,,,,,,285.17712,285.17712 -113,Nh,Nihonium,13,7,2,,,,,,,,,,,,,,,,,284.17873,284.17873 -114,Fl,Flerovium,14,7,3,,,,,,,,,,,,,,,,,289.19042,289.19042 -115,Mc,Moscovium,15,7,4,,,,,,,,,,,,,,,,,288.19274,288.19274 -116,Lv,Livermorium,16,7,3,,,,,,,,,,,,,,,,,293.20449,293.20449 -117,Ts,Tennessine,17,7,2,,,,,,,,,,,,,,,,,292.20746,292.20746 -118,Og,Oganesson,18,7,1,,,,,,,,,,,,,,,,,294.21392,294.21392 +#Periodic Table data.,,,,,,,,,,,,,,,,,,,,,,,, +# First row indicates the property,,,,,,,,,,,,,,,,,,,,,,,, +# Second row indicates the source/alternative for a given property (can be empty) it is used to link the references with the values,,,,,,,,,,,,,,,,,,,,,,,, +# Third row indicates the units,,,,,,,,,,,,,,,,,,,,,,,, +,,,,,,,,,,,,,,,,,,,,,,,, +atnum,symbol,name,group,period,mult,cov_radius,cov_radius,cov_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,vdw_radius,at_radius,at_radius,eneg,pold,pold,pold,c6,mass,mass +,,,,,,cordero,bragg,slater,bondi,truhlar,rt,batsanov,dreiding,uff,mm3,wc,cr,pauling,crc,chu,sn,chu,stb,nist +int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,2angstrom,2angstrom,angstrom,angstrom,angstrom,float,angstrom**3,au,au,au,amu,amu +1,H,Hydrogen,1,1,2,0.31,,0.25,1.2,,1.1,,3.195,2.886,1.62,0.529192875,0.53,2.2,0.666793,4.5,4.50711,6.499026705,1.007975,1.007825032 +2,He,Helium,18,1,1,0.28,,,1.4,,,,,2.362,1.53,0.291,0.31,,0.204956,1.38,1.38375,1.42,4.002602,4.002603254 +3,Li,Lithium,1,2,2,1.28,1.5,1.45,1.81,,,2.2,,2.451,2.55,1.586,1.67,0.98,24.3,164,164.1125,1392,6.9675,7.016003437 +4,Be,Beryllium,2,2,1,0.96,1.15,1.05,,1.53,,1.9,,2.745,2.23,1.04,1.12,1.57,5.6,38,37.74,227,9.0121831,9.0121831 +5,B,Boron,13,2,2,0.84,,0.85,,1.92,,1.8,4.02,4.083,2.15,0.776,0.87,2.04,3.03,21,20.5,99.5,10.8135,11.00930536 +6,C,Carbon,14,2,3,0.744533737,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,11.3,46.6,12.0106,12 +7,N,Nitrogen,15,2,4,0.71,0.65,0.65,1.55,,1.64,1.6,3.6621,3.66,1.93,0.521,0.56,3.04,1.1,7.4,7.4,24.2,14.006855,14.003074 +8,O,Oxygen,16,2,3,0.66,0.65,0.6,1.52,,1.58,1.55,3.4046,3.5,1.82,0.45,0.48,3.44,0.802,5.4,5.3,15.6,15.9994,15.99491462 +9,F,Fluorine,17,2,2,0.57,0.67,0.5,1.47,,1.46,1.5,3.472,3.364,1.71,0.396,0.42,3.98,0.557,3.8,3.74,9.52,18.99840316,18.99840316 +10,Ne,Neon,18,2,1,0.58,,,1.54,,1.81,,,3.243,1.6,0.354,0.38,,0.3956,2.67,2.6611,6.2,20.1797,19.99244018 +11,Na,Sodium,1,3,2,1.66,1.77,1.8,2.27,,1.76,2.4,,2.983,2.7,1.713,1.9,0.93,24.11,163,162.7,1518,22.98976928,22.98976928 +12,Mg,Magnesium,2,3,1,1.41,1.42,1.5,1.73,,1.87,2.2,,3.021,2.43,1.279,1.45,1.31,10.6,71,71.2,626,24.3055,23.9850417 +13,Al,Aluminium,13,3,2,1.21,1.35,1.25,,1.84,2.03,2.1,4.39,4.499,2.36,1.312,1.18,1.61,6.8,60,57.8,528,26.9815385,26.9815385 +14,Si,Silicon,14,3,3,1.11,1.17,1.1,2.1,,,2.1,4.27,4.295,2.29,1.068,1.11,1.9,5.38,37,37.3,305,28.085,27.97692653 +15,P,Phosphorus,15,3,4,1.07,,1,1.8,,,1.95,4.15,4.147,2.22,0.919,0.98,2.19,3.63,25,25,185,30.973762,30.973762 +16,S,Sulfur,16,3,3,1.05,1.02,1,1.8,,,1.8,4.03,4.035,2.15,0.81,0.88,2.58,2.9,19.6,19.4,134,32.0675,31.97207117 +17,Cl,Chlorine,17,3,2,1.02,1.05,1,1.75,,,1.8,3.9503,3.947,2.07,0.725,0.79,3.16,2.18,15,14.6,94.6,35.4515,34.96885268 +18,Ar,Argon,18,3,1,1.06,,,1.88,,,,,3.868,1.99,0.659,0.71,,1.6411,11.1,11.083,64.2,39.948,39.96238312 +19,K,Potassium,1,4,2,2.03,2.07,2.2,2.75,,,2.8,,3.812,3.09,2.162,2.43,0.82,43.4,294,289.7,3923,39.0983,38.96370649 +20,Ca,Calcium,2,4,1,1.76,1.7,1.8,,2.31,,2.4,,3.399,2.81,1.69,1.94,1,22.8,160,160.8,2163,40.078,39.96259086 +21,Sc,Scandium,3,4,2,1.7,,1.6,,,,2.3,,3.295,2.61,1.57,1.84,1.36,17.8,120,97,1383,44.955908,44.955908 +22,Ti,Titanium,4,4,3,1.6,1.4,1.4,,,,2.15,,3.175,2.39,1.477,1.76,1.54,14.6,98,100,1044,47.867,47.94794198 +23,V,Vanadium,5,4,4,1.53,,1.35,,,,2.05,,3.144,2.29,1.401,1.71,1.63,12.4,84,87,832,50.9415,50.94395704 +24,Cr,Chromium,6,4,7,1.39,1.4,1.4,,,,2.05,,3.023,2.25,1.453,1.66,1.66,11.6,78,83,602,51.9961,51.94050623 +25,Mn,Manganese,7,4,6,1.553504,1.47,1.4,,,,2.05,,2.961,2.24,1.278,1.61,1.55,9.4,63,68,552,54.938044,54.938044 +26,Fe,Iron,8,4,5,1.484179105,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,62,482,55.845,55.93493633 +27,Co,Cobalt,9,4,4,1.29754491,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,55,408,58.933194,58.933194 +28,Ni,Nickel,10,4,3,1.24,1.35,1.35,,,,2,,2.834,2.22,1.139,1.49,1.91,6.8,48,49,373,58.6934,57.93534241 +29,Cu,Copper,11,4,2,1.32,1.37,1.35,,,,2,,3.495,2.26,1.191,1.45,1.9,6.2,42,46.5,253,63.546,62.92959772 +30,Zn,Zinc,12,4,1,1.22,1.32,1.35,,,,2.1,,2.763,2.29,1.065,1.42,1.65,5.75,40,38.67,284,65.38,63.92914201 +31,Ga,Gallium,13,4,2,1.22,,1.3,1.87,,,2.1,4.39,4.383,2.46,1.254,1.36,1.81,8.12,60,50,498,69.723,68.9255735 +32,Ge,Germanium,14,4,3,1.2,,1.25,,2.11,,2.1,4.27,4.28,2.44,1.09,1.25,2.01,6.07,41,40,354,72.63,73.92117776 +33,As,Arsenic,15,4,4,1.19,1.26,1.15,1.85,,,2.05,4.15,4.23,2.36,1.001,1.14,2.18,4.31,29,30,246,74.921595,74.921595 +34,Se,Selenium,16,4,3,1.2,1.17,1.15,1.9,,,1.9,4.03,4.205,2.29,0.918,1.03,2.55,3.77,25,28.9,210,78.971,79.9165218 +35,Br,Bromine,17,4,2,1.2,1.19,1.15,1.83,,,1.9,3.95,4.189,2.22,0.851,0.94,2.96,3.05,20,21,162,79.904,78.9183376 +36,Kr,Krypton,18,4,1,1.16,,,2.02,,,,,4.141,2.15,0.795,0.88,,2.4844,16.7,16.78,130,83.798,83.91149773 +37,Rb,Rubidium,1,5,2,2.2,2.25,2.35,,3.03,,2.9,,4.114,3.25,2.287,2.65,0.82,47.3,320,319.8,4769,85.4678,84.91178974 +38,Sr,Strontium,2,5,1,1.95,1.95,2,,2.49,,2.55,,3.641,3,1.836,2.19,0.95,27.6,199,197.2,3175,87.62,87.9056125 +39,Y,Yttrium,3,5,2,1.9,,1.8,,,,2.4,,3.345,2.71,1.693,2.12,1.22,22.7,,162,,88.90584,88.90584 +40,Zr,Zirconium,4,5,3,1.75,,1.55,,,,2.3,,3.124,2.54,1.593,2.06,1.33,17.9,,112,,91.224,89.9046977 +41,Nb,Niobium,5,5,6,1.64,,1.45,,,,2.15,,3.165,2.43,1.589,1.98,,15.7,,98,,92.90637,92.90637 +42,Mo,Molybdenum,6,5,7,1.54,,1.45,,,,2.1,,3.052,2.39,1.52,1.9,2.16,12.8,,87,,95.95,97.90540482 +43,Tc,Technetium,7,5,6,1.47,,1.35,,,,2.05,,2.998,2.36,1.391,1.83,,11.4,,79,,97.9072124,97.9072124 +44,Ru,Ruthenium,8,5,5,1.46,,1.3,,,,2.05,,2.963,2.34,1.41,1.78,,9.6,,72,,101.07,101.9043441 +45,Rh,Rhodium,9,5,4,1.42,,1.35,,,,2,,2.929,2.34,1.364,1.73,2.28,8.6,,66,,102.9055,102.9055 +46,Pd,Palladium,10,5,1,1.39,,1.4,,,,2.05,,2.899,2.37,0.567,1.69,2.2,4.8,,26.14,,106.42,105.9034804 +47,Ag,Silver,11,5,2,1.45,1.77,1.6,,,,2.1,,3.148,2.43,1.286,1.65,1.93,7.2,,55,,107.8682,106.9050916 +48,Cd,Cadmium,12,5,1,1.44,1.6,1.55,,,,2.2,,2.848,2.5,1.184,1.61,1.69,7.36,,46,,112.414,113.9033651 +49,In,Indium,13,5,2,1.42,,1.55,1.93,,,2.2,4.59,4.463,2.64,1.382,1.56,1.78,10.2,75,65,779,114.818,114.818 +50,Sn,Tin,14,5,3,1.39,1.4,1.45,2.17,,,2.25,4.47,4.392,2.59,1.24,1.45,1.96,7.7,60,53,659,118.71,119.9022016 +51,Sb,Antimony,15,5,4,1.39,1.4,1.45,,2.06,,2.2,4.35,4.42,2.52,1.193,1.33,2.05,6.6,44,43,492,121.76,120.903812 +52,Te,Tellurium,16,5,3,1.38,1.33,1.4,2.06,,,2.1,4.23,4.47,2.44,1.111,1.23,,5.5,40,38,445,127.6,129.9062227 +53,I,Iodine,17,5,2,1.39,1.4,1.4,1.98,,,2.1,4.15,4.5,2.36,1.044,1.15,2.66,5.35,35,32.9,385,126.90447,126.90447 +54,Xe,Xenon,18,5,1,1.4,,,2.16,,,,,4.404,2.28,0.986,1.08,,4.044,,27.32,,131.293,131.9041551 +55,Cs,Caesium,1,6,2,2.44,2.37,2.6,,3.43,,3,,4.517,3.44,2.518,2.98,0.79,59.42,,400.9,,132.905452,132.905452 +56,Ba,Barium,2,6,1,2.15,2.1,2.15,,2.68,,2.7,,3.703,3.07,2.06,2.53,0.89,39.7,,272,,137.327,137.905247 +57,La,Lanthanum,,6,2,2.07,,1.95,,,,2.5,,3.522,2.78,1.915,,1.1,31.1,,215,,138.90547,138.9063563 +58,Ce,Cerium,,6,1,2.04,,1.85,,,,,,3.556,2.74,1.978,,,29.6,,205,,140.116,139.9054431 +59,Pr,Praseodymium,,6,4,2.03,,1.85,,,,,,3.606,2.73,1.942,2.47,1.13,28.2,,216,,140.90766,140.90766 +60,Nd,Neodymium,,6,5,2.01,,1.85,,,,,,3.575,2.73,1.912,2.06,1.14,31.4,,208,,144.242,141.907729 +61,Pm,Promethium,,6,6,1.99,,1.85,,,,,,3.547,2.72,1.882,2.05,,30.1,,200,,144.9127559,144.9127559 +62,Sm,Samarium,,6,7,1.98,,1.85,,,,,,3.52,2.71,1.854,2.38,1.17,28.8,,192,,150.36,151.9197397 +63,Eu,Europium,,6,8,1.98,,1.85,,,,,,3.493,2.94,1.826,2.31,,27.7,,184,,151.964,152.921238 +64,Gd,Gadolinium,,6,9,1.96,,1.8,,,,,,3.368,2.71,1.713,2.33,1.2,23.5,,158,,157.25,157.9241123 +65,Tb,Terbium,,6,6,1.94,,1.75,,,,,,3.451,2.7,1.775,2.25,,25.5,,170,,158.92535,158.92535 +66,Dy,Dysprosium,,6,5,1.92,,1.75,,,,,,3.428,2.9,1.75,2.28,1.22,24.5,,163,,162.5,163.9291819 +67,Ho,Holmium,,6,4,1.92,,1.75,,,,,,3.409,2.67,1.727,2.26,1.23,23.6,,156,,164.93033,164.93033 +68,Er,Erbium,,6,3,1.89,,1.75,,,,,,3.391,2.67,1.703,2.26,1.24,22.7,,150,,167.259,165.9302995 +69,Tm,Thulium,,6,2,1.9,,1.75,,,,,,3.374,2.67,1.681,2.22,1.25,21.8,,144,,168.93422,168.93422 +70,Yb,Ytterbium,,6,1,1.87,,1.75,,,,,,3.355,2.79,1.658,2.22,,21,,139,,173.054,173.9388664 +71,Lu,Lutetium,3,6,2,1.87,,1.75,,,,,,3.64,2.65,1.553,2.17,1.27,21.9,,137,,174.9668,174.9407752 +72,Hf,Hafnium,4,6,3,1.75,,1.55,,,,2.25,,3.141,2.53,1.476,2.08,,16.2,,103,,178.49,179.946557 +73,Ta,Tantalum,5,6,4,1.7,,1.45,,,,2.2,,3.17,2.43,1.413,2,,13.1,,74,,180.94788,180.9479958 +74,W,Tungsten,6,6,5,1.62,,1.35,,,,2.1,,3.096,2.39,1.36,1.93,2.36,11.1,,68,,183.84,183.9509309 +75,Re,Rhenium,7,6,6,1.51,,1.35,,,,2.05,,2.954,2.37,1.31,1.88,,9.7,,62,,186.207,186.9557501 +76,Os,Osmium,8,6,5,1.44,,1.3,,,,2,,3.12,2.35,1.266,1.85,,8.5,,57,,190.23,191.961477 +77,Ir,Iridium,9,6,4,1.41,,1.35,,,,2,,2.84,2.36,1.227,1.8,2.2,7.6,,54,,192.217,192.9629216 +78,Pt,Platinum,10,6,3,1.36,,1.35,,,,2.05,,2.754,2.39,1.221,1.77,2.28,6.5,,48,,195.084,194.9647917 +79,Au,Gold,11,6,2,1.36,,1.35,,,,2.1,,3.293,2.43,1.187,1.74,2.54,5.8,,36,,196.966569,196.966569 +80,Hg,Mercury,12,6,1,1.32,,1.5,,,,2.05,,2.705,2.53,1.126,1.71,2,5.02,,33.91,,200.592,201.9706434 +81,Tl,Thallium,13,6,2,1.45,1.9,1.9,1.96,,,2.2,,4.347,2.59,1.319,1.56,2.04,7.6,,50,,204.3835,204.9744278 +82,Pb,Lead,14,6,3,1.46,,,2.02,,,2.3,,4.297,2.74,1.215,1.54,2.33,6.8,,47,,207.2,207.9766525 +83,Bi,Bismuth,15,6,4,1.48,1.48,1.6,,2.07,,2.3,,4.37,2.66,1.295,1.43,2.02,7.4,,48,,208.9804,208.9804 +84,Po,Polonium,16,6,3,1.4,,1.9,,1.97,,,,4.709,2.59,1.212,1.35,,6.8,,44,,208.9824308,208.9824308 +85,At,Astatine,17,6,2,1.5,,,,2.02,,,,4.75,2.51,1.146,1.27,,6,,42,,209.9871479,209.9871479 +86,Rn,Radon,18,6,1,1.5,,,,2.2,,,,4.765,2.43,1.09,1.2,,5.3,,35,,222.0175782,222.0175782 +87,Fr,Francium,1,7,2,2.6,,,,3.48,,,,4.9,3.64,2.447,,,47.1,,317.8,,223.019736,223.019736 +88,Ra,Radium,2,7,1,2.21,,2.15,,2.83,,,,3.677,3.27,2.042,,,38.3,,246,,226.0254103,226.0254103 +89,Ac,Actinium,,7,2,2.15,,1.95,,,,,,3.478,3.08,1.895,,,32.1,,203,,227.0277523,227.0277523 +90,Th,Thorium,,7,3,2.06,,1.8,,,,2.4,,3.396,2.74,1.788,,,32.1,,217,,232.0377,232.0377 +91,Pa,Protactinium,,7,4,2,,1.8,,,,,,3.424,2.64,1.804,,,25.4,,154,,231.03588,231.03588 +92,U,Uranium,,7,5,1.96,,1.75,,,,2.3,,3.395,2.52,1.775,,1.38,24.9,,129,,238.02891,238.0507884 +93,Np,Neptunium,,7,6,1.9,,1.75,,,,,,3.424,2.52,1.741,,1.36,24.8,,151,,237.0481736,237.0481736 +94,Pu,Plutonium,,7,7,1.87,,1.75,,,,,,3.424,2.52,1.784,,1.28,24.5,,132,,244.0642053,244.0642053 +95,Am,Americium,,7,8,1.8,,1.75,,,,,,3.381,,1.757,,,23.3,,131,,243.0613813,243.0613813 +96,Cm,Curium,,7,9,1.69,,,,,,,,3.326,,1.657,,,23,,144,,247.0703541,247.0703541 +97,Bk,Berkelium,,7,6,,,,,,,,,3.339,,1.626,,,22.7,,125,,247.0703073,247.0703073 +98,Cf,Californium,,7,5,,,,,,,,,3.313,,1.598,,,20.5,,122,,251.0795886,251.0795886 +99,Es,Einsteinium,,7,4,,,,,,,,,3.299,,1.576,,,19.7,,118,,252.08298,252.08298 +100,Fm,Fermium,,7,3,,,,,,,,,3.286,,1.557,,,23.8,,113,,257.0951061,257.0951061 +101,Md,Mendelevium,,7,2,,,,,,,,,3.274,,1.527,,,18.2,,109,,258.0984315,258.0984315 +102,No,Nobelium,,7,1,,,,,,,,,3.248,,1.581,,,17.5,,110,,259.10103,259.10103 +103,Lr,Lawrencium,3,7,2,,,,,,,,,3.236,,,,,,,320,,262.10961,262.10961 +104,Rf,Rutherfordium,4,7,3,,,,,,,,,,,,,,,,112,,267.12179,267.12179 +105,Db,Dubnium,5,7,4,,,,,,,,,,,,,,,,42,,268.12567,268.12567 +106,Sg,Seaborgium,6,7,5,,,,,,,,,,,,,,,,40,,271.13393,271.13393 +107,Bh,Bohrium,7,7,6,,,,,,,,,,,,,,,,38,,272.13826,272.13826 +108,Hs,Hassium,8,7,5,,,,,,,,,,,,,,,,36,,270.13429,270.13429 +109,Mt,Meitnerium,9,7,4,,,,,,,,,,,,,,,,34,,276.15159,276.15159 +110,Ds,Darmstadtium,10,7,3,,,,,,,,,,,,,,,,32,,281.16451,281.16451 +111,Rg,Roentgenium,11,7,2,,,,,,,,,,,,,,,,32,,280.16514,280.16514 +112,Cn,Copernicium,12,7,1,,,,,,,,,,,,,,,,28,,285.17712,285.17712 +113,Nh,Nihonium,13,7,2,,,,,,,,,,,,,,,,29,,284.17873,284.17873 +114,Fl,Flerovium,14,7,3,,,,,,,,,,,,,,,,31,,289.19042,289.19042 +115,Mc,Moscovium,15,7,4,,,,,,,,,,,,,,,,71,,288.19274,288.19274 +116,Lv,Livermorium,16,7,3,,,,,,,,,,,,,,,,,,293.20449,293.20449 +117,Ts,Tennessine,17,7,2,,,,,,,,,,,,,,,,76,,292.20746,292.20746 +118,Og,Oganesson,18,7,1,,,,,,,,,,,,,,,,58,,294.21392,294.21392 From f8cad077f7e5f2217635396ff98d480771126f40 Mon Sep 17 00:00:00 2001 From: Gabriela Sanchez-Diaz Date: Thu, 10 Oct 2024 12:17:55 -0400 Subject: [PATCH 2/4] Fix periodic module tests after update of atomic polarizability data. Changes: Revert minor changes of cov_radius data for C, Fe and Co in elements_data.csv due to rounded figures. --- atomdb/data/elements_data.csv | 6 +++--- atomdb/test/test_periodic.py | 4 ++-- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/atomdb/data/elements_data.csv b/atomdb/data/elements_data.csv index aa754b10..4ddb2aac 100644 --- a/atomdb/data/elements_data.csv +++ b/atomdb/data/elements_data.csv @@ -11,7 +11,7 @@ int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,an 3,Li,Lithium,1,2,2,1.28,1.5,1.45,1.81,,,2.2,,2.451,2.55,1.586,1.67,0.98,24.3,164,164.1125,1392,6.9675,7.016003437 4,Be,Beryllium,2,2,1,0.96,1.15,1.05,,1.53,,1.9,,2.745,2.23,1.04,1.12,1.57,5.6,38,37.74,227,9.0121831,9.0121831 5,B,Boron,13,2,2,0.84,,0.85,,1.92,,1.8,4.02,4.083,2.15,0.776,0.87,2.04,3.03,21,20.5,99.5,10.8135,11.00930536 -6,C,Carbon,14,2,3,0.744533737,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,11.3,46.6,12.0106,12 +6,C,Carbon,14,2,3,0.7445337366,0.77,0.7,1.7,,1.77,1.7,3.8983,3.851,2.04,0.62,0.67,2.55,1.76,12,11.3,46.6,12.0106,12 7,N,Nitrogen,15,2,4,0.71,0.65,0.65,1.55,,1.64,1.6,3.6621,3.66,1.93,0.521,0.56,3.04,1.1,7.4,7.4,24.2,14.006855,14.003074 8,O,Oxygen,16,2,3,0.66,0.65,0.6,1.52,,1.58,1.55,3.4046,3.5,1.82,0.45,0.48,3.44,0.802,5.4,5.3,15.6,15.9994,15.99491462 9,F,Fluorine,17,2,2,0.57,0.67,0.5,1.47,,1.46,1.5,3.472,3.364,1.71,0.396,0.42,3.98,0.557,3.8,3.74,9.52,18.99840316,18.99840316 @@ -31,8 +31,8 @@ int,str,str,int,int,int,angstrom,angstrom,angstrom,angstrom,angstrom,angstrom,an 23,V,Vanadium,5,4,4,1.53,,1.35,,,,2.05,,3.144,2.29,1.401,1.71,1.63,12.4,84,87,832,50.9415,50.94395704 24,Cr,Chromium,6,4,7,1.39,1.4,1.4,,,,2.05,,3.023,2.25,1.453,1.66,1.66,11.6,78,83,602,51.9961,51.94050623 25,Mn,Manganese,7,4,6,1.553504,1.47,1.4,,,,2.05,,2.961,2.24,1.278,1.61,1.55,9.4,63,68,552,54.938044,54.938044 -26,Fe,Iron,8,4,5,1.484179105,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,62,482,55.845,55.93493633 -27,Co,Cobalt,9,4,4,1.29754491,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,55,408,58.933194,58.933194 +26,Fe,Iron,8,4,5,1.4841791045,1.4,1.4,,,,2.05,,2.912,2.23,1.227,1.56,1.83,8.4,56,62,482,55.845,55.93493633 +27,Co,Cobalt,9,4,4,1.2975449102,1.37,1.35,,,,2,,2.872,2.23,1.181,1.52,1.88,7.5,50,55,408,58.933194,58.933194 28,Ni,Nickel,10,4,3,1.24,1.35,1.35,,,,2,,2.834,2.22,1.139,1.49,1.91,6.8,48,49,373,58.6934,57.93534241 29,Cu,Copper,11,4,2,1.32,1.37,1.35,,,,2,,3.495,2.26,1.191,1.45,1.9,6.2,42,46.5,253,63.546,62.92959772 30,Zn,Zinc,12,4,1,1.22,1.32,1.35,,,,2.1,,2.763,2.29,1.065,1.42,1.65,5.75,40,38.67,284,65.38,63.92914201 diff --git a/atomdb/test/test_periodic.py b/atomdb/test/test_periodic.py index ed41e750..3c280d92 100644 --- a/atomdb/test/test_periodic.py +++ b/atomdb/test/test_periodic.py @@ -71,7 +71,7 @@ def test_get_attributes(): }, "at_radius": {"wc": 0.529192875 * ANGSTROM, "cr": 0.53 * ANGSTROM}, "eneg": {"pauling": 2.2}, - "pold": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5}, + "pold": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5, "sn": 4.50711}, "c6": {"chu": 6.499026705}, "mass": {"stb": 1.007975 * AMU, "nist": 1.007825032 * AMU}, } @@ -98,7 +98,7 @@ def test_get_attributes(): }, "at_radius": {"wc": 0.62 * ANGSTROM, "cr": 0.67 * ANGSTROM}, "eneg": {"pauling": 2.55}, - "pold": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0}, + "pold": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0, "sn": 11.3}, "c6": {"chu": 46.6}, "mass": {"stb": 12.0106 * AMU, "nist": 12.000 * AMU}, } From ccacc1d6fc71c2389cdd9ef2ea72d5d1275b5937 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marco=20Mart=C3=ADnez=20Gonz=C3=A1lez?= Date: Wed, 20 Nov 2024 10:14:52 -0500 Subject: [PATCH 3/4] Add small corrections to data headers --- atomdb/data/data_info.csv | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/atomdb/data/data_info.csv b/atomdb/data/data_info.csv index 31efcd8e..bac0ce60 100644 --- a/atomdb/data/data_info.csv +++ b/atomdb/data/data_info.csv @@ -16,8 +16,8 @@ at_radius,atomic radius,wc,Waber-Cromer atomic radius,"J. T. Waber and D. T. Cro at_radius,atomic radius,cr,Clementi-Raimondi atomic radius,"E. Clementi, D. L. Raimondi, W. P. Reinhardt, J. Chem. Phys. 47, 1300 (1967)",http://dx.doi.org/10.1063/1.1712084, eneg,Electronegativity,pauling,Pauling electronegativity,"A. L. Allred, J. Inorg. Nuc. Chem. 17, 215 (1961)",http://dx.doi.org/10.1016/0022-1902(61)80142-5, pold,Isolated atom dipole polarizability,crc,Isolated atom dipole polarizability,"CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 2003).",,"If multiple values were present in the CRC book, the value used in Erin's postg code is taken" -pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1" -pold,Isolated atom dipole polarizability,sn,Isolated atom dipole polarizability,"Schwerdtfeger, P., & Nagle, J. K. (2018). Molecular Physics, 117(9-12), 1200-1225.",https://doi.org/10.1080/00268976.2018.1535143,"For Lv no value currently available" +pold,Isolated atom dipole polarizability,chu,Isolated atom dipole polarizability,"X. Chu, A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nA.D. Buckingham, K.L. Clarke, Chem. Phys. Lett. 57(3), 321--325 (1978)\nhttp://dx.doi.org/10.1016/0009-2614(78)85517-1" +pold,Isolated atom dipole polarizability,sn,Isolated atom dipole polarizability,"Schwerdtfeger, P., Nagle, J. K. (2018). Molecular Physics, 117(9-12), 1200-1225.",https://doi.org/10.1080/00268976.2018.1535143,For Lv no value currently available c6,Isolated atom C6 dispersion coefficients,chu,Isolated atom C6 dispersion coefficients,"X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004)",http://dx.doi.org/10.1063/1.1779576,"Theoretical value for hydrogen from this paper:\nK. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976)\nhttp://dx.doi.org/10.1063/1.432569" mass,Atomic mass,stb,IUPAC atomic mass (or weight for the chemists),"Thomas Prohaska et. al. Pure Appl. Chem. 2022, 94",https://doi.org/10.1515/pac-2019-0603,"For Tc, Pm, Po - Ac, Np, Pu, Am-Og the mass of the most abundant isotope or with longer half-life taken from https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl" mass,Atomic mass,nist,NIST atomic mass,,https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl,Mass of the most common isotope From 17fbba333693fbebbb906e819195cd8f862eadb0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marco=20Mart=C3=ADnez=20Gonz=C3=A1lez?= Date: Wed, 20 Nov 2024 10:44:34 -0500 Subject: [PATCH 4/4] Update polarizability data for NIST tests --- atomdb/test/test_nist.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/atomdb/test/test_nist.py b/atomdb/test/test_nist.py index b2ec2c92..04359095 100644 --- a/atomdb/test/test_nist.py +++ b/atomdb/test/test_nist.py @@ -34,7 +34,7 @@ # "mm3": 1.62 * angstrom, # }, "at_radius": {"wc": 0.529192875 * ANGSTROM, "cr": 0.53 * ANGSTROM}, - "polarizability": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5}, + "polarizability": {"crc": 0.666793 * ANGSTROM**3, "chu": 4.5, "sn": 4.50711}, "dispersion_c6": {"chu": 6.499026705}, "energy": -109678.77174307 * CMINV, "ip": 13.598443 * EV, @@ -68,7 +68,7 @@ # "mm3": 2.04 * angstrom, # }, "at_radius": {"wc": 0.62 * ANGSTROM, "cr": 0.67 * ANGSTROM}, - "polarizability": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0}, + "polarizability": {"crc": 1.76 * ANGSTROM**3, "chu": 12.0, "sn": 11.3}, "dispersion_c6": {"chu": 46.6}, "energy": -8308396.1899999995 * CMINV, "ip": 11.2603 * EV,