atomlib.m

% Library with parameters to calculate the form factor of all neutral
% atoms. The values are taken from Int. Tabl. Cryst. Sect. C.

atom(1).name = 'H ';
atom(1).a = [0.493000 0.322910 0.140190 0.040810];
atom(1).b = [10.510910 26.125730 3.142360 57.799770];
atom(1).c = 0.003040;
atom(2).name = 'HE';
atom(2).a = [0.873400 0.630900 0.311200 0.178000];
atom(2).b = [9.103710 3.356800 22.927630 0.982100];
atom(2).c = 0.006400;
atom(3).name = 'LI';
atom(3).a = [1.128200 0.750800 0.617500 0.465300];
atom(3).b = [3.954600 1.052400 85.390580 168.261200];
atom(3).c = 0.037700;
atom(4).name = 'BE';
atom(4).a = [1.591900 1.127800 0.539100 0.702900];
atom(4).b = [43.642750 1.862300 103.483100 0.542000];
atom(4).c = 0.038500;
atom(5).name = 'B ';
atom(5).a = [2.054500 1.332600 1.097900 0.706800];
atom(5).b = [23.218520 1.021000 60.349870 0.140300];
atom(5).c = -0.193200;
atom(6).name = 'C ';
atom(6).a = [2.310000 1.020000 1.588600 0.865000];
atom(6).b = [20.843920 10.207510 0.568700 51.651250];
atom(6).c = 0.215600;
atom(7).name = 'N ';
atom(7).a = [12.212610 3.132200 2.012500 1.166300];
atom(7).b = [0.005700 9.893310 28.997540 0.582600];
atom(7).c = -11.529010;
atom(8).name = 'O ';
atom(8).a = [3.048500 2.286800 1.546300 0.867000];
atom(8).b = [13.277110 5.701110 0.323900 32.908940];
atom(8).c = 0.250800;
atom(9).name = 'F ';
atom(9).a = [3.539200 2.641200 1.517000 1.024300];
atom(9).b = [10.282510 4.294400 0.261500 26.147630];
atom(9).c = 0.277600;
atom(10).name = 'NE';
atom(10).a = [3.955300 3.112500 1.454600 1.125100];
atom(10).b = [8.404210 3.426200 0.230600 21.718410];
atom(10).c = 0.351500;
atom(11).name = 'NA';
atom(11).a = [4.762600 3.173600 1.267400 1.112800];
atom(11).b = [3.285000 8.842210 0.313600 129.424100];
atom(11).c = 0.676000;
atom(12).name = 'MG';
atom(12).a = [5.420410 2.173500 1.226900 2.307300];
atom(12).b = [2.827500 79.261180 0.380800 7.193710];
atom(12).c = 0.858400;
atom(13).name = 'AL';
atom(13).a = [6.420210 1.900200 1.593600 1.964600];
atom(13).b = [3.038700 0.742600 31.547240 85.088680];
atom(13).c = 1.115100;
atom(14).name = 'SI';
atom(14).a = [6.291510 3.035300 1.989100 1.541000];
atom(14).b = [2.438600 32.333740 0.678500 81.693790];
atom(14).c = 1.140700;
atom(15).name = 'P ';
atom(15).a = [6.434510 4.179100 1.780000 1.490800];
atom(15).b = [1.906700 27.157040 0.526000 68.164570];
atom(15).c = 1.114900;
atom(16).name = 'S ';
atom(16).a = [6.905310 5.203410 1.437900 1.586300];
atom(16).b = [1.467900 22.215120 0.253600 56.172070];
atom(16).c = 0.866900;
atom(17).name = 'CL';
atom(17).a = [11.460410 7.196410 6.255610 1.645500];
atom(17).b = [0.010400 1.166200 18.519420 47.778460];
atom(17).c = -9.557410;
atom(18).name = 'AR';
atom(18).a = [7.484510 6.772310 0.653900 1.644200];
atom(18).b = [0.907200 14.840710 43.898350 33.392930];
atom(18).c = 1.444500;
atom(19).name = 'K ';
atom(19).a = [8.218610 7.439810 1.051900 0.865900];
atom(19).b = [12.794910 0.774800 213.187200 41.684160];
atom(19).c = 1.422800;
atom(20).name = 'CA';
atom(20).a = [8.626610 7.387310 1.589900 1.021100];
atom(20).b = [10.442110 0.659900 85.748490 178.437200];
atom(20).c = 1.375100;
atom(21).name = 'SC';
atom(21).a = [9.189010 7.367910 1.640900 1.468000];
atom(21).b = [9.021310 0.572900 136.108100 51.353150];
atom(21).c = 1.332900;
atom(22).name = 'TI';
atom(22).a = [9.759510 7.355810 1.699100 1.902100];
atom(22).b = [7.850810 0.500000 35.633830 116.105100];
atom(22).c = 1.280700;
atom(23).name = 'V ';
atom(23).a = [10.297110 7.351110 2.070300 2.057100];
atom(23).b = [6.865710 0.438500 26.893830 102.478100];
atom(23).c = 1.219900;
atom(24).name = 'CR';
atom(24).a = [10.640610 7.353710 3.324000 1.492200];
atom(24).b = [6.103810 0.392000 20.262620 98.739990];
atom(24).c = 1.183200;
atom(25).name = 'MN';
atom(25).a = [11.281910 7.357310 3.019300 2.244100];
atom(25).b = [5.340910 0.343200 17.867420 83.754380];
atom(25).c = 1.089600;
atom(26).name = 'FE';
atom(26).a = [11.769510 7.357310 3.522200 2.304500];
atom(26).b = [4.761110 0.307200 15.353510 76.880580];
atom(26).c = 1.036900;
atom(27).name = 'CO';
atom(27).a = [12.284110 7.340910 4.003400 2.348800];
atom(27).b = [4.279100 0.278400 13.535910 71.169270];
atom(27).c = 1.011800;
atom(28).name = 'NI';
atom(28).a = [12.837610 7.292010 4.443800 2.380000];
atom(28).b = [3.878500 0.256500 12.176310 66.342160];
atom(28).c = 1.034100;
atom(29).name = 'CU';
atom(29).a = [13.338010 7.167610 5.615810 1.673500];
atom(29).b = [3.582800 0.247000 11.396610 64.812670];
atom(29).c = 1.191000;
atom(30).name = 'ZN';
atom(30).a = [14.074310 7.031810 5.165210 2.410000];
atom(30).b = [3.265500 0.233300 10.316310 58.709760];
atom(30).c = 1.304100;
atom(31).name = 'GA';
atom(31).a = [15.235410 6.700610 4.359100 2.962300];
atom(31).b = [3.066900 0.241200 10.780510 61.413570];
atom(31).c = 1.718900;
atom(32).name = 'GE';
atom(32).a = [16.081620 6.374710 3.706800 3.683000];
atom(32).b = [2.850900 0.251600 11.446810 54.762560];
atom(32).c = 2.131300;
atom(33).name = 'AS';
atom(33).a = [16.672320 6.070110 3.431300 4.277900];
atom(33).b = [2.634500 0.264700 12.947910 47.797260];
atom(33).c = 2.531000;
atom(34).name = 'SE';
atom(34).a = [17.000630 5.819610 3.973100 4.354300];
atom(34).b = [2.409800 0.272600 15.237210 43.816350];
atom(34).c = 2.840900;
atom(35).name = 'BR';
atom(35).a = [17.178920 5.235810 5.637710 3.985100];
atom(35).b = [2.172300 16.579620 0.260900 41.432850];
atom(35).c = 2.955700;
atom(36).name = 'KR';
atom(36).a = [17.355510 6.728610 5.549310 3.537500];
atom(36).b = [1.938400 16.562320 0.226100 39.397230];
atom(36).c = 2.825000;
atom(37).name = 'RB';
atom(37).a = [17.178420 9.643510 5.139900 1.529200];
atom(37).b = [1.788800 17.315120 0.274800 164.934200];
atom(37).c = 3.487300;
atom(38).name = 'SR';
atom(38).a = [17.566310 9.818410 5.422000 2.669400];
atom(38).b = [1.556400 14.098810 0.166400 132.376100];
atom(38).c = 2.506400;
atom(39).name = 'Y ';
atom(39).a = [17.776020 10.294610 5.726300 3.265880];
atom(39).b = [1.402900 12.800610 0.125600 104.354100];
atom(39).c = 1.912130;
atom(40).name = 'ZR';
atom(40).a = [17.876530 10.948010 5.417330 3.657210];
atom(40).b = [1.276180 11.916010 0.117620 87.662780];
atom(40).c = 2.069290;
atom(41).name = 'NB';
atom(41).a = [17.614230 12.014410 4.041830 3.533460];
atom(41).b = [1.188650 11.766010 0.204790 69.795760];
atom(41).c = 3.755910;
atom(42).name = 'MO';
atom(42).a = [3.702500 17.235630 12.887610 3.742900];
atom(42).b = [0.277200 1.095800 11.004010 61.658460];
atom(42).c = 4.387500;
atom(43).name = 'TC';
atom(43).a = [19.130130 11.094810 4.649020 2.712630];
atom(43).b = [0.864130 8.144880 21.570720 86.847270];
atom(43).c = 5.404290;
atom(44).name = 'RU';
atom(44).a = [19.267430 12.918210 4.863370 1.567560];
atom(44).b = [0.808520 8.434680 24.799740 94.292890];
atom(44).c = 5.378750;
atom(45).name = 'RH';
atom(45).a = [19.295720 14.350110 4.734250 1.289180];
atom(45).b = [0.751540 8.217590 25.874940 98.606290];
atom(45).c = 5.328000;
atom(46).name = 'PD';
atom(46).a = [19.331920 15.501720 5.295370 0.605840];
atom(46).b = [0.698660 7.989300 25.205230 76.898680];
atom(46).c = 5.265930;
atom(47).name = 'AG';
atom(47).a = [19.280820 16.688520 4.804510 1.046300];
atom(47).b = [0.644600 7.472610 24.660540 99.815700];
atom(47).c = 5.179000;
atom(48).name = 'CD';
atom(48).a = [19.221420 17.644420 4.461000 1.602900];
atom(48).b = [0.594600 6.908910 24.700840 87.482570];
atom(48).c = 5.069410;
atom(49).name = 'IN';
atom(49).a = [19.162410 18.559620 4.294800 2.039600];
atom(49).b = [0.547600 6.377610 25.849930 92.802990];
atom(49).c = 4.939110;
atom(50).name = 'SN';
atom(50).a = [19.188920 19.100520 4.458500 2.466300];
atom(50).b = [5.830310 0.503100 26.890930 83.957180];
atom(50).c = 4.782110;
atom(51).name = 'SB';
atom(51).a = [19.641820 19.045520 5.037110 2.682700];
atom(51).b = [5.303400 0.460700 27.907440 75.282580];
atom(51).c = 4.590910;
atom(52).name = 'TE';
atom(52).a = [19.964420 19.013820 6.144880 2.523900];
atom(52).b = [4.817420 0.420890 28.528440 70.840360];
atom(52).c = 4.352000;
atom(53).name = 'I ';
atom(53).a = [20.147220 18.994920 7.513810 2.273500];
atom(53).b = [4.347000 0.381400 27.766040 66.877670];
atom(53).c = 4.071200;
atom(54).name = 'XE';
atom(54).a = [20.293320 19.029820 8.976710 1.990000];
atom(54).b = [3.928200 0.344000 26.465940 64.265870];
atom(54).c = 3.711800;
atom(55).name = 'CS';
atom(55).a = [20.389220 19.106220 10.662010 1.495300];
atom(55).b = [3.569000 0.310700 24.387940 213.904200];
atom(55).c = 3.335200;
atom(56).name = 'BA';
atom(56).a = [20.336120 19.297030 10.888010 2.695900];
atom(56).b = [3.216000 0.275600 20.207320 167.202200];
atom(56).c = 2.773100;
atom(57).name = 'LA';
atom(57).a = [20.578020 19.599010 11.372710 3.287190];
atom(57).b = [2.948170 0.244480 18.772610 133.124100];
atom(57).c = 2.146780;
atom(58).name = 'CE';
atom(58).a = [21.167110 19.769520 11.851310 3.330490];
atom(58).b = [2.812190 0.226840 17.608320 127.113100];
atom(58).c = 1.862640;
atom(59).name = 'PR';
atom(59).a = [22.044020 19.669720 12.385610 2.824280];
atom(59).b = [2.773930 0.222090 16.766920 143.644100];
atom(59).c = 2.058300;
atom(60).name = 'ND';
atom(60).a = [22.684520 19.684720 12.774010 2.851370];
atom(60).b = [2.662480 0.210630 15.885020 137.903100];
atom(60).c = 1.984860;
atom(61).name = 'PM';
atom(61).a = [23.340520 19.609530 13.123510 2.875160];
atom(61).b = [2.562700 0.202090 15.100910 132.721100];
atom(61).c = 2.028760;
atom(62).name = 'SM';
atom(62).a = [24.004240 19.425830 13.439610 2.896040];
atom(62).b = [2.472740 0.196450 14.399610 128.007100];
atom(62).c = 2.209630;
atom(63).name = 'EU';
atom(63).a = [24.627440 19.088620 13.760310 2.922700];
atom(63).b = [2.387900 0.194200 13.754610 123.174100];
atom(63).c = 2.574500;
atom(64).name = 'GD';
atom(64).a = [25.070940 19.079820 13.851810 3.545450];
atom(64).b = [2.253410 0.181950 12.933110 101.398100];
atom(64).c = 2.419600;
atom(65).name = 'TB';
atom(65).a = [25.897630 18.218520 14.316710 2.953540];
atom(65).b = [2.242560 0.196140 12.664810 115.362100];
atom(65).c = 3.583240;
atom(66).name = 'DY';
atom(66).a = [26.507030 17.638320 14.559620 2.965770];
atom(66).b = [2.180200 0.202170 12.189910 111.874100];
atom(66).c = 4.297280;
atom(67).name = 'HO';
atom(67).a = [26.904940 17.294020 14.558310 3.638370];
atom(67).b = [2.070510 0.197940 11.440710 92.656690];
atom(67).c = 4.567970;
atom(68).name = 'ER';
atom(68).a = [27.656340 16.428530 14.977910 2.982330];
atom(68).b = [2.073560 0.223550 11.360410 105.703100];
atom(68).c = 5.920470;
atom(69).name = 'TM';
atom(69).a = [28.181930 15.885120 15.154210 2.987060];
atom(69).b = [2.028590 0.238850 10.997510 102.961100];
atom(69).c = 6.756220;
atom(70).name = 'YB';
atom(70).a = [28.664140 15.434510 15.308710 2.989630];
atom(70).b = [1.988900 0.257120 10.664710 100.417100];
atom(70).c = 7.566730;
atom(71).name = 'LU';
atom(71).a = [28.947630 15.220810 15.100010 3.716010];
atom(71).b = [1.901820 9.985200 0.261030 84.329880];
atom(71).c = 7.976290;
atom(72).name = 'HF';
atom(72).a = [29.144040 15.172610 14.758610 4.300130];
atom(72).b = [1.832620 9.599910 0.275120 72.029080];
atom(72).c = 8.581550;
atom(73).name = 'TA';
atom(73).a = [29.202440 15.229310 14.513510 4.764920];
atom(73).b = [1.773330 9.370470 0.295980 63.364470];
atom(73).c = 9.243550;
atom(74).name = 'W ';
atom(74).a = [29.081830 15.430010 14.432710 5.119830];
atom(74).b = [1.720290 9.225910 0.321700 57.056060];
atom(74).c = 9.887510;
atom(75).name = 'RE';
atom(75).a = [28.762130 15.718920 14.556410 5.441740];
atom(75).b = [1.671910 9.092280 0.350500 52.086150];
atom(75).c = 10.472010;
atom(76).name = 'OS';
atom(76).a = [28.189440 16.155010 14.930510 5.675900];
atom(76).b = [1.629030 8.979490 0.382660 48.164750];
atom(76).c = 11.000510;
atom(77).name = 'IR';
atom(77).a = [27.304930 16.729610 15.611520 5.833780];
atom(77).b = [1.592790 8.865540 0.417920 45.001140];
atom(77).c = 11.472210;
atom(78).name = 'PT';
atom(78).a = [27.005940 17.763920 15.713120 5.783710];
atom(78).b = [1.512930 8.811750 0.424590 38.610340];
atom(78).c = 11.688310;
atom(79).name = 'AU';
atom(79).a = [16.881930 18.591320 25.558240 5.860010];
atom(79).b = [0.461100 8.621610 1.482600 36.395630];
atom(79).c = 12.065810;
atom(80).name = 'HG';
atom(80).a = [20.680920 19.041720 21.657520 5.967610];
atom(80).b = [0.545000 8.448410 1.572900 38.324630];
atom(80).c = 12.608910;
atom(81).name = 'TL';
atom(81).a = [27.544630 19.158420 15.538020 5.525940];
atom(81).b = [0.655150 8.707520 1.963470 45.814960];
atom(81).c = 13.174610;
atom(82).name = 'PB';
atom(82).a = [31.061740 13.063710 18.442020 5.969610];
atom(82).b = [0.690200 2.357600 8.618010 47.257950];
atom(82).c = 13.411810;
atom(83).name = 'BI';
atom(83).a = [33.368940 12.951010 16.587720 6.469210];
atom(83).b = [0.704000 2.923800 8.793710 48.009350];
atom(83).c = 13.578210;
atom(84).name = 'PO';
atom(84).a = [34.672640 15.473310 13.113810 7.025890];
atom(84).b = [0.701000 3.550780 9.556430 47.004550];
atom(84).c = 13.677010;
atom(85).name = 'AT';
atom(85).a = [35.316330 19.021120 9.498880 7.425190];
atom(85).b = [0.685870 3.974580 11.382410 45.471560];
atom(85).c = 13.710810;
atom(86).name = 'RN';
atom(86).a = [35.563140 21.281620 8.003710 7.443310];
atom(86).b = [0.663100 4.069100 14.042210 44.247340];
atom(86).c = 13.690510;
atom(87).name = 'FR';
atom(87).a = [35.929930 23.054720 12.143910 2.112530];
atom(87).b = [0.646450 4.176190 23.105220 150.645100];
atom(87).c = 13.724710;
atom(88).name = 'RA';
atom(88).a = [35.763030 22.906420 12.473910 3.210970];
atom(88).b = [0.616340 3.871350 19.988720 142.325100];
atom(88).c = 13.621110;
atom(89).name = 'AC';
atom(89).a = [35.659730 23.103230 12.597710 4.086550];
atom(89).b = [0.589090 3.651550 18.599010 117.020100];
atom(89).c = 13.526610;
atom(90).name = 'TH';
atom(90).a = [35.564530 23.421920 12.747310 4.807040];
atom(90).b = [0.563360 3.462040 17.830920 99.172300];
atom(90).c = 13.431410;
atom(91).name = 'PA';
atom(91).a = [35.884740 23.294820 14.189110 4.172870];
atom(91).b = [0.547750 3.415190 16.923520 105.251100];
atom(91).c = 13.428710;
atom(92).name = 'U ';
atom(92).a = [36.022840 23.412830 14.949110 4.188000];
atom(92).b = [0.529300 3.325300 16.092730 100.613100];
atom(92).c = 13.396610;
atom(93).name = 'NP';
atom(93).a = [36.187440 23.596420 15.640220 4.185500];
atom(93).b = [0.511930 3.253960 15.362220 97.490890];
atom(93).c = 13.357310;
atom(94).name = 'PU';
atom(94).a = [36.525440 23.808320 16.770720 3.479470];
atom(94).b = [0.499380 3.263710 14.945510 105.980100];
atom(94).c = 13.381210;