Changeset 3289


Ignore:
Timestamp:
Feb 18, 2018 5:08:46 PM (6 years ago)
Author:
vondreele
Message:

add 5d magnetic form factors

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • trunk/ElementTable.py

    r2486 r3289  
    153153    (["Tm+2","Tm+3"],                              14.5,6.5, "Thulium",     REcolor,          0.723,(0,212,82)),
    154154    (["Yb+2","Yb+3"],                              15.5,6.5, "Ytterbium",   REcolor,          0.750,(0,191,56)),
    155     (["U+3","U+4","U+5"],                           5.5,7.5, "Uranium",     REcolor,          1.470,(0,143,255)),
     155    (["Hf+2","Hf+#"],                                   3,5, "Hafnium",     Metcolor,         0.804,(77,194,255)),
     156    (["Ta+2","Ta+3","Ta+4"],                            4,5, "Tantalum",    Metcolor,         0.834,(77,166,255)),
     157    (["W","W+1","W+2","W+3","W+4","W+5"],               5,5, "Tungsten",    Metcolor,         0.864,(33,148,214)),
     158    (["Re","Re+1","Re+2","Re+3","Re+4","Re+5","Re+6"],  6,5, "Rhenium",     Metcolor,         0.900,(38,125,171)),
     159    (["Os","Os+1","Os+2","Os+3","Os+4","Os+5","Os+6","Os+7"],  7,5, "Osmium",      Metcolor,         0.919,(38,102,150)),
     160    (["Ir","Ir+1","Ir+2","Ir+3","Ir+4","Ir+5","Ir+6"],  8,5, "Iridium",     Metcolor,         0.948,(23,84,135)),
     161    (["Pt+1","Pt+2","Pt+3","Pt+4","Pt+5","Pt+6"],       9,5, "Platinium",   Metcolor,         0.984,(208,208,224)),
     162    (["Au+1","Au+2","Au+3","Au+4","Au+5"],             10,5, "Gold",        Metcolor,         1.014,(255,209,35)),
     163(["U+3","U+4","U+5"],                           5.5,7.5, "Uranium",     REcolor,          1.470,(0,143,255)),
    156164    (["Np+3","Np+4","Np+5","Np+6"],                 6.5,7.5, "Neptunium",   REcolor,       1.536,(0,128,255)),
    157165    (["Pu+3","Pu+4","Pu+5","Pu+6"],                 7.5,7.5, "Plutonium",   REcolor,       1.584,(0,107,255)),

  • trunk/atmdata.py

    r3163 r3289  
    2323           H. Rauch & W. Waschowski, Neutron Data Booklet, 2003.  X-ray
    2424           <j0> & <j2> coeff. from Intl. Tables for Cryst, Vol. C
     25           5-d <j0> & <j2> from Kobayashi K, Nagao T, Ito M.
     26           Acta Crystallogr A68, 589-94 (2012)
    2527
    2628           Neutron anomalous coeff (LS) from fitting Lynn & Seeger, At. Data & Nuc. Data Tables, 44, 191-207(1990)
    … …  
    698700    'Pd+1':{'M':[     .5033, 24.504, 1.9982,  6.908, -1.5240,  5.513,  .0000,   .000,  .0213],
    699701        'N':[    4.2749, 17.900, 2.7021,  6.354,  -.0258,   .700,  .0000,   .000,  .0071, 2.00]},
     702    #3rd row transition elements - take the 6s0 configs.
     703    'Hf+2':{'M':[0.4229, 50.465, 0.7333, 23.865, 0.3798 ,4.051, 0.2252, 2.497, 0.0018],
     704        'N':[9.6670, 33.435, 5.2429, 13.529, 0.5533, 1.402, 0.4934, 1.254, 0.0033, 2.00]},
     705    'Hf+3':{'M':[0.3555, 40.954, 0.8483, 21.726, 0.4116, 4.305, 0.2101, 2.349, 0.0023],
     706        'N':[7.5646, 27.367, 5.0743, 12.402, 0.4133, 1.742, 0.3163, 1.437, 0.0012, 2.00]},
     707    'Ta+2':{'M':[0.3976, 45.095, 0.7746, 21.028, 0.6098, 3.471, 0.4395, 2.570, 0.0020],
     708        'N':[8.1746, 29.871, 4.9405, 12.188, 1.1294, 1.254, 1.0658, 1.181, 0.0046, 2.00]},
     709    'Ta+3':{'M':[0.3611, 36.921, 0.8579, 19.195, 0.4945, 3.857, 0.2781, 2.303, 0.0026],
     710        'N':[6.5998, 25.026, 4.7913, 11.303, 0.7801, 1.529, 0.6820, 1.382, 0.0019, 2.00]},
     711    'Ta+4':{'M':[0.3065, 31.817, 0.9611, 17.749, 0.5463, 3.979, 0.2816, 2.232, 0.0030],
     712        'N':[5.5048, 21.620, 4.6734, 10.556, 0.2181, 2.100, 0.0810, 1.049, 0.0016, 2.00]},
     713    'W':{'M':[0.3990, 73.810, 0.7138, 22.815, 2.0436, 2.710, 1.9319, 2.559, 0.0023],
     714        'N':[8.4216, 64.652, 7.6983, 23.124, 2.3605, 8.583, 0.3876, 4.620, 0.0033, 2.00]},
     715    'W+1':{'M':[0.4077, 51.367, 0.7436, 20.256, 9.8283, 2.780, 9.6788, 2.740, 0.0021],
     716        'N':[5.6854, 44.743, 6.8903, 18.753, 7.8523, 6.308, 6.3447, 5.842, 0.0038, 2.00]},
     717    'W+2':{'M':[0.3876, 40.340, 0.8008, 18.621, 1.3911, 2.995, 1.2048, 2.627, 0.0023],
     718        'N':[7.0301, 26.990, 4.6604, 11.083, 0.8220, 1.145, 0.7581, 1.042, 0.0068, 2.00]},
     719    'W+3':{'M':[0.3610, 33.519, 0.8717, 17.176, 0.6183, 3.445, 0.3883, 2.276, 0.0028],
     720        'N':[5.8036, 22.969, 4.5243, 10.361, 0.7897, 1.388, 0.6927, 1.248, 0.0031, 2.00]},
     721    'W+4':{'M':[0.3221, 29.047, 0.9574, 15.979, 0.6287, 3.597, 0.3525, 2.174, 0.0033],
     722        'N':[4.9006, 20.117, 4.4360, 9.765, 2.0009, 1.497, 1.8714, 1.431, 0.0014, 2.00]},
     723    'W+5':{'M':[0.2725, 25.966, 1.0558, 14.954, 0.6990, 3.643, 0.3745, 2.145, 0.0037],
     724        'N':[4.1973, 17.967, 4.3791, 9.255, 1.8830, 1.603, 1.7205, 1.518, 0.000, 2.00]},
     725    'Re':{'M':[0.3807, 63.042, 0.7497, 19.967, 6.5300, 2.501, 6.4013, 2.451, 0.0028],
     726        'N':[6.7574, 55.529, 6.7931, 20.125, 2.3113, 7.529, 0.5004, 4.412, 0.0037, 2.00]},
     727    'Re+1':{'M':[0.3944, 45.427, 0.7742, 17.948, 3.1692, 2.653, 3.0028, 2.521, 0.0026],
     728        'N':[4.7231, 40.130, 6.2139, 16.902, 8.8240, 5.766, 7.3608, 5.396, 0.0042, 2.00]},
     729    'Re+2':{'M':[0.3825, 36.336, 0.8218, 16.636, 8.7220, 2.657, 8.5201, 2.601, 0.0026],
     730        'N':[3.0708, 33.896, 5.9941, 15.817, 6.7816, 5.768, 5.2056, 5.231, 0.0047, 2.00]},
     731    'Re+3':{'M':[0.3585, 30.671, 0.8863, 15.527, 0.8682, 3.047, 0.6263, 2.280, 0.0030],
     732        'N':[1.7870, 31.248, 5.9068, 15.160, 17.4262, 5.551, 15.6856, 5.339, 0.0053, 2.00]},
     733    'Re+4':{'M':[0.2974, 27.372, 0.9826, 14.807, 1.8869, 2.840, 1.6100, 2.476, 0.0031],
     734        'N':[4.4033, 18.733, 4.1971, 9.047, 2.3106, 1.352, 2.1866, 1.299, 0.0025, 2.00]},
     735    'Re+5':{'M':[0.3143, 23.522, 1.0276, 13.505, 0.7438, 3.393, 0.4059, 2.030, 0.0041],
     736        'N':[3.8162, 16.843, 4.1400, 8.605, 4.0882, 1.443, 3.9333, 1.408, 0.0012, 2.00]},
     737    'Re+6':{'M':[0.2146, 22.496, 1.1616, 13.064, 1.0455, 3.162, 0.6734, 2.196, 0.0041],
     738        'N':[3.3349, 15.341, 4.1015, 8.213, 2.3511, 1.531, 2.1651, 1.459, 0.0003, 2.00]},
     739    'Os':{'M':[0.3676, 54.835, 0.7793, 17.716, 2.0669, 2.418, 1.9224, 2.247, 0.0034],
     740        'N':[5.5418, 48.893, 6.0803, 17.984, 2.2542, 6.853, 0.5285, 4.095, 0.0040, 2.00]},
     741    'Os+1':{'M':[0.3837, 40.665, 0.8006, 16.096, 3.5305, 2.487, 3.3488, 2.366, 0.0030],
     742        'N':[4.0236, 36.272, 5.6349, 15.338, 8.6568, 5.318, 7.2505, 4.980, 0.0044, 2.00]},
     743    'Os+2':{'M':[0.3786, 33.005, 0.8412, 14.990, 7.0632, 2.503, 6.8462, 2.433, 0.0030],
     744        'N':[2.7289, 30.900, 5.4357, 14.396, 18.6546, 5.151, 17.1708, 4.993, 0.0050, 2.00]},
     745    'Os+3':{'M':[0.3557, 28.222, 0.9002, 14.140, 2.5972, 2.601, 2.3444, 2.376, 0.0032],
     746        'N':[4.5913, 19.692, 4.0615, 8.862, 0.9950, 1.086, 0.9081, 0.986, 0.0077, 2.00]},
     747    'Os+4':{'M':[0.3337, 24.723, 0.9655, 13.288, 0.9653, 2.906, 0.6698, 2.117, 0.0037],
     748        'N':[3.9724, 17.514, 3.9817, 8.421, 0.7719, 1.264, 0.6552, 1.107, 0.0042, 2.00]},
     749    'Os+5':{'M':[0.3055, 22.152, 1.0395, 12.529, 0.9158, 3.016, 0.5750, 2.032, 0.0042],
     750        'N':[3.4764, 15.826, 3.9241, 8.032, 0.6854, 1.397, 0.5394, 1.184, 0.0024, 2.00]},
     751    'Os+6':{'M':[0.2714, 20.218, 1.1211, 11.851, 0.9773, 3.050, 0.5894, 2.005, 0.004],
     752        'N':[3.0642, 14.479, 3.8847, 7.686, 4.7235, 1.384, 4.5485, 1.352, 0.0012, 2.00]},
     753    'Os+7':{'M':[0.2101, 19.108, 1.2240, 11.347, 1.2543, 2.933, 0.8250, 2.088, 0.0048],
     754        'N':[2.7164, 13.366, 3.8554, 7.370, 5.0211, 1.439, 4.8166, 1.405, 0.0004, 2.00]},
     755    'Ir':{'M':[0.3564, 48.464, 0.8049, 15.923, 2.5258, 2.265, 2.3675, 2.121, 0.0040],
     756        'N':[4.6102, 43.878, 5.4892, 16.394, 2.1707, 6.423, 0.4761, 3.722, 0.0043, 2.00]},
     757    'Ir+1':{'M':[0.3744, 36.764, 0.8240, 14.576, 8.8616, 2.303, 8.6664, 2.255, 0.0035],
     758        'N':[3.4956, 32.991, 5.1369, 13.998, 8.3991, 4.924, 7.0561, 4.612, 0.0047, 2.00]},
     759    'Ir+2':{'M':[0.3802, 30.032, 0.8550, 13.567, 1.6185, 2.488, 1.3866, 2.162, 0.0035],
     760        'N':[2.4419, 28.356, 4.9470, 13.222, 4.7478, 5.029, 3.3259, 4.393, 0.0052, 2.00]},
     761    'Ir+3':{'M':[0.3678, 25.828, 0.9065, 12.788, 0.8587, 2.745, 0.5883, 1.960, 0.0040],
     762        'N':[1.5883, 25.969, 4.8472, 12.711, 5.6507, 4.949, 4.1190, 4.388, 0.0056, 2.00]},
     763    'Ir+4':{'M':[0.3969, 22.050, 0.9310, 11.768, 0.7090, 3.017, 0.3857, 1.778, 0.0047],
     764        'N':[3.5964, 16.439, 3.7872, 7.873, 1.2303, 1.092, 1.1232, 1.003, 0.0068, 2.00]},
     765    'Ir+5':{'M':[0.3059, 20.759, 1.0432, 11.622, 1.3457, 2.655, 1.0008, 2.066, 0.0043],
     766        'N':[3.1710, 14.923, 3.7320, 7.529, 1.5400, 1.200, 1.4048, 1.119, 0.0040, 2.00]},
     767    'Ir+6':{'M':[0.2854, 18.867, 1.1123, 10.982, 1.1403, 2.782, 0.7475, 1.959, 0.004],
     768        'N':[2.8163, 13.697, 3.6906, 7.219, 5.2957, 1.254, 5.1328, 1.228, 0.0024, 2.00]},
     769    'Pt+1':{'M':[0.3664, 33.503, 0.8449, 13.303, 2.6192, 2.227, 2.4116, 2.059, 0.0041],
     770        'N':[3.0783, 30.198, 4.7065, 12.857, 5.7270, 4.650, 4.4425, 4.222, 0.004, 2.00]},
     771    'Pt+2':{'M':[0.3701, 27.799, 0.8761, 12.480, 3.2959, 2.258, 3.0535, 2.106, 0.004],
     772        'N':[2.2407, 26.003, 4.5300, 12.118, 6.7189, 4.557, 5.3954, 4.187, 0.0053, 2.00]},
     773    'Pt+3':{'M':[0.3606, 24.052, 0.9205, 11.833, 4.0612, 2.271, 3.7841, 2.133, 0.0041],
     774        'N':[1.5391, 23.689, 4.4263, 11.645, 8.5673, 4.482, 7.1591, 4.181, 0.0057, 2.00]},
     775    'Pt+4':{'M':[0.3429, 21.358, 0.9753, 11.261, 2.2859, 2.357, 1.9719, 2.074, 0.0043],
     776        'N':[0.9477, 22.775, 4.3337, 11.319, 7.2374, 4.500, 5.7086, 4.106, 0.0062, 2.00]},
     777    'Pt+5':{'M':[0.3649, 18.762, 1.0102, 10.456, 0.8785, 2.765, 0.5087, 1.737, 0.0053],
     778        'N':[0.5132, 23.124, 4.1835, 11.009, 7.4312, 4.478, 5.7759, 4.065, 0.0066, 2.00]},
     779    'Pt+6':{'M':[0.2877, 17.780, 1.1111, 10.263, 1.9416, 2.432, 1.5477, 2.015, 0.0049],
     780        'N':[2.5907, 12.991, 3.5155, 6.801, 0.7511, 1.206, 0.6014, 1.022, 0.0043, 2.00]},
     781    'Au+1':{'M':[0.3475, 28.294, 0.8964, 11.794, 4.5383, 2.086, 4.2988, 1.983, 0.0047],
     782        'N':[2.3189, 25.954, 4.2267, 11.444, 9.0997, 4.215, 7.8523, 3.981, 0.0052, 2.00]},
     783    'Au+2':{'M':[0.3664, 25.714, 0.8919, 11.488, 1.7302, 2.207, 1.4763, 1.908, 0.0046],
     784        'N':[2.0676, 23.960, 4.1678, 11.164, 13.3827, 4.151, 12.1447, 3.996, 0.0054, 2.00]},
     785    'Au+3':{'M':[0.3639, 22.330, 0.9313, 10.883, 1.1359, 2.355, 0.8455, 1.809, 0.004],
     786        'N':[1.4776, 21.784, 4.0585, 10.746, 5.9059, 4.242, 4.5905, 3.842, 0.0058, 2.00]},
     787    'Au+4':{'M':[0.3472, 19.944, 0.9807, 10.424, 3.8228, 2.169, 3.4995, 2.009, 0.0047],
     788        'N':[2.9775, 14.632, 3.4472, 6.956, 1.9784, 0.794, 1.8980, 0.745, 0.0182, 2.00]},
     789    'Au+5':{'M':[0.3292, 18.073, 1.0376, 9.957 , 2.2028, 2.257, 1.8410, 1.938, 0.0050],
     790        'N':[0.5763, 20.517, 3.8572, 10.171, 6.0222, 4.213, 4.5020, 3.760, 0.0067, 2.00]},
     791       
     792           
     793'''
     794unused j<0>
     795W_6s15d5    FFj0A=0.3811 FFj0a=62.707 FFj0B=0.7523 FFj0b=21.434 FFj0C=12.5449 FFj0c=2.702 FFj0D=12.4130 FFj0d=2.674 FFj0E=0.0023 0.0365
     796W_6s25d4    FFj0A=0.3653 FFj0a=53.965 FFj0B=0.7926 FFj0b=20.078 FFj0C=0.8142 FFj0c=3.030 FFj0D=0.6581 FFj0d=2.476 FFj0E=0.0023 0.0247
     797W1p_6s15d4  FFj0A=0.3834 FFj0a=46.233 FFj0B=0.7890 FFj0b=19.278 FFj0C=1.4650 FFj0c=2.947 FFj0D=1.2945 FFj0d=2.628 FFj0E=0.0022 0.0138
     798Re_6s15d6   FFj0A=0.3691 FFj0a=53.934 FFj0B=0.7837 FFj0b=18.790 FFj0C=9.1491 FFj0c=2.558 FFj0D=8.9983 FFj0d=2.517 FFj0E=0.0027 0.0333
     799Re_6s25d5   FFj0A=0.3548 FFj0a=47.108 FFj0B=0.8210 FFj0b=17.769 FFj0C=9.8674 FFj0c=2.599 FFj0D=9.6938 FFj0d=2.556 FFj0E=0.0027 0.0248
     800Re1p_6s15d5 FFj0A=0.3736 FFj0a=41.151 FFj0B=0.8160 FFj0b=17.158 FFj0C=7.0396 FFj0c=2.642 FFj0D=6.8523 FFj0d=2.577 FFj0E=0.0026 0.0139
     801Os_6s15d7   FFj0A=0.3571 FFj0a=47.458 FFj0B=0.8123 FFj0b=16.770 FFj0C=1.2072 FFj0c=2.556 FFj0D=1.0404 FFj0d=2.211 FFj0E=0.0033 0.0314
     802Os_6s25d6   FFj0A=0.3467 FFj0a=41.778 FFj0B=0.8458 FFj0b=15.918 FFj0C=5.6370 FFj0c=2.459 FFj0D=5.4472 FFj0d=2.381 FFj0E=0.0032 0.0222
     803Os1p_6s15d6 FFj0A=0.3666 FFj0a=36.997 FFj0B=0.8390 FFj0b=15.425 FFj0C=2.6944 FFj0c=2.537 FFj0D=2.4916 FFj0d=2.360 FFj0E=0.0031 0.0140
     804Ir_6s15d8   FFj0A=0.3492 FFj0a=42.195 FFj0B=0.8350 FFj0b=15.113 FFj0C=5.1496 FFj0c=2.279 FFj0D=4.9686 FFj0d=2.201 FFj0E=0.0038 0.0296
     805Ir_6s25d7   FFj0A=0.3400 FFj0a=37.499 FFj0B=0.8675 FFj0b=14.402 FFj0C=2.3703 FFj0c=2.370 FFj0D=2.1661 FFj0d=2.177 FFj0E=0.0037 0.0214
     806Ir1p_6s15d7 FFj0A=0.3604 FFj0a=33.570 FFj0B=0.8597 FFj0b=13.993 FFj0C=2.1686 FFj0c=2.412 FFj0D=1.9518 FFj0d=2.188 FFj0E=0.0036 0.0142
     807j<2>
     808W_6s15d5 FFj2A=6.9289 FFj2a=53.425 FFj2B=7.2157 FFj2b=20.016 FFj2C=5.7754 FFj2c=6.543 FFj2D=4.2114 FFj2d=5.854 FFj2E=0.0036 0.0398
     809W_6s25d4 FFj2A=5.4017 FFj2a=47.110 FFj2B=6.9113 FFj2b=18.760 FFj2C=7.0586 FFj2c=6.363 FFj2D=5.4525 FFj2d=5.802 FFj2E=0.0040 0.0400
     810W1p_6s15d4 FFj2A=4.5118 FFj2a=41.281 FFj2B=6.7136 FFj2b=17.964 FFj2C=7.6331 FFj2c=6.269 FFj2D=6.0365 FFj2d=5.758 FFj2E=0.0042 0.0405
     811Re_6s15d6 FFj2A=5.5830 FFj2a=46.852 FFj2B=6.4516 FFj2b=17.855 FFj2C=5.0609 FFj2c=6.037 FFj2D=3.5427 FFj2d=5.312 FFj2E=0.0040 0.0334
     812Re_6s25d5 FFj2A=4.4322 FFj2a=41.798 FFj2B=6.2063 FFj2b=16.844 FFj2C=9.8763 FFj2c=5.751 FFj2D=8.3294 FFj2d=5.406 FFj2E=0.0043 0.0327
     813Re1p_6s15d5 FFj2A=3.7875 FFj2a=37.254 FFj2B=6.0587 FFj2b=16.264 FFj2C=6.9896 FFj2c=5.786 FFj2D=5.4457 FFj2d=5.279 FFj2E=0.0045 0.0329
     814Os_6s15d7 FFj2A=4.6511 FFj2a=41.610 FFj2B=5.8194 FFj2b=16.062 FFj2C=6.7172 FFj2c=5.447 FFj2D=5.2689 FFj2d=4.986 FFj2E=0.0043 0.0274
     815Os_6s25d6 FFj2A=3.7421 FFj2a=37.491 FFj2B=5.6137 FFj2b=15.256 FFj2C=10.0488 FFj2c=5.293 FFj2D=8.5683 FFj2d=4.991 FFj2E=0.0046 0.0259
     816Os1p_6s15d6 FFj2A=3.2611 FFj2a=33.818 FFj2B=5.4945 FFj2b=14.808 FFj2C=5.7610 FFj2c=5.391 FFj2D=4.2811 FFj2d=4.827 FFj2E=0.0048 0.0261
     817Ir_6s15d8 FFj2A=3.9372 FFj2a=37.508 FFj2B=5.2846 FFj2b=14.661 FFj2C=3.7267 FFj2c=5.263 FFj2D=2.3158 FFj2d=4.416 FFj2E=0.0045 0.0217
     818Ir_6s25d7 FFj2A=3.2263 FFj2a=33.922 FFj2B=5.1086 FFj2b=13.921 FFj2C=6.5993 FFj2c=4.978 FFj2D=5.1841 FFj2d=4.549 FFj2E=0.0048 0.0203
     819Ir1p_6s15d7 FFj2A=2.8732 FFj2a=30.809 FFj2B=5.0094 FFj2b=13.522 FFj2C=6.8656 FFj2c=4.933 FFj2D=5.4669 FFj2d=4.526 FFj2E=0.0050 0.0199
     820   
     821'''
     822   
    700823    'Ce+2':{'M':[     .2953, 17.685,  .2923,  6.733,   .4313,  5.383,  .0000,   .000, -.0194],
    701824        'N':[     .9809, 18.063, 1.8413,  7.769,   .9905,  2.845,  .0000,   .000,  .0120, 2.00]},
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