mirror of https://github.com/phonopy/phonopy.git
Update relative atomic masses
This commit is contained in:
Atsushi Togo
parent
19f319bd17
commit
4f85a71bd2
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@ -10,8 +10,8 @@ def get_mass_variances(primitive):
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symbols = primitive.get_chemical_symbols()
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mass_variances = []
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for s in symbols:
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masses = np.array([x[0] for x in isotope_data[s]])
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fractions = np.array([x[1] for x in isotope_data[s]])
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masses = np.array([x[1] for x in isotope_data[s]])
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fractions = np.array([x[2] for x in isotope_data[s]])
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m_ave = np.dot(masses, fractions)
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g = np.dot(fractions, (1 - masses / m_ave) ** 2)
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mass_variances.append(g)
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@ -404,125 +404,179 @@ symbol_map = {
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# K. J. R. Rosman and P. D. P. Taylor (2003).
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# "Atomic weights of the elements. Review 2000 (IUPAC Technical Report)"
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isotope_data = {
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'H': [[1, 0.999885], [2, 0.000115]],
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'He': [[3, 0.00000134], [4, 0.99999866]],
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'Li': [[6, 0.0759], [7, 0.9241]],
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'Be': [[9, 1.0000]],
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'B': [[10, 0.199], [11, 0.801]],
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'C': [[12, 0.9893], [13, 0.0107]],
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'N': [[14, 0.99636], [15, 0.00364]],
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'O': [[16, 0.99757], [17, 0.00038], [18, 0.00205]],
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'F': [[19, 1.0000]],
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'Ne': [[20, 0.9048], [21, 0.0027], [22, 0.0925]],
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'Na': [[23, 1.0000]],
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'Mg': [[24, 0.7899], [25, 0.1000], [26, 0.1101]],
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'Al': [[27, 1.0000]],
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'Si': [[28, 0.92223], [29, 0.04685], [30, 0.03092]],
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'P': [[31, 1.0000]],
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'S': [[32, 0.9499], [33, 0.0075], [34, 0.0425], [36, 0.0001]],
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'Cl': [[35, 0.7576], [37, 0.2424]],
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'Ar': [[36, 0.003365], [38, 0.000632], [40, 0.996003]],
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'K': [[39, 0.932581], [40, 0.000117], [41, 0.067302]],
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'Ca': [[40, 0.96941], [42, 0.00647], [43, 0.00135], [44, 0.02086],
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[46, 0.00004], [48, 0.00187]],
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'Sc': [[45, 1.0000]],
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'Ti': [[46, 0.0825], [47, 0.0744], [48, 0.7372], [49, 0.0541],
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[50, 0.0518]],
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'V': [[50, 0.00250], [51, 0.99750]],
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'Cr': [[50, 0.04345], [52, 0.83789], [53, 0.09501], [54, 0.02365]],
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'Mn': [[55, 1.0000]],
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'Fe': [[54, 0.05845], [56, 0.91754], [57, 0.02119], [58, 0.00282]],
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'Co': [[59, 1.0000]],
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'Ni': [[58, 0.680769], [60, 0.262231], [61, 0.011399], [62, 0.036345],
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[64, 0.009256]],
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'Cu': [[63, 0.6915], [65, 0.3085]],
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'Zn': [[64, 0.48268], [66, 0.27975], [67, 0.04102], [68, 0.19024],
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[70, 0.00631]],
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'Ga': [[69, 0.60108], [71, 0.39892]],
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'Ge': [[70, 0.2038], [72, 0.2731], [73, 0.0776], [74, 0.3672],
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[76, 0.0783]],
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'As': [[75, 1.0000]],
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'Se': [[74, 0.0089], [76, 0.0937], [77, 0.0763], [78, 0.2377],
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[80, 0.4961], [82, 0.0873]],
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'Br': [[79, 0.5069], [81, 0.4931]],
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'Kr': [[78, 0.00355], [80, 0.02286], [82, 0.11593], [83, 0.11500],
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[84, 0.56987], [86, 0.17279]],
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'Rb': [[85, 0.7217], [87, 0.2783]],
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'Sr': [[84, 0.0056], [86, 0.0986], [87, 0.0700], [88, 0.8258]],
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'Y': [[89, 1.0000]],
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'Zr': [[90, 0.5145], [91, 0.1122], [92, 0.1715], [94, 0.1738],
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[96, 0.0280]],
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'Nb': [[93, 1.0000]],
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'Mo': [[92, 0.1477], [94, 0.0923], [95, 0.1590], [96, 0.1668],
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[97, 0.0956], [98, 0.2419], [100, 0.0967]],
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'H': [[1, 1.0078250319, 0.999885], [2, 2.0141017779, 0.000115]],
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'He': [[3, 3.0160293094, 0.00000134], [4, 4.0026032497, 0.99999866]],
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'Li': [[6, 6.0151223, 0.0759], [7, 7.0160041, 0.9241]],
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'Be': [[9, 9.0121822, 1.0000]],
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'B': [[10, 10.0129371, 0.199], [11, 11.0093055, 0.801]],
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'C': [[12, 12, 0.9893], [13, 13.003354838, 0.0107]],
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'N': [[14, 14.0030740074, 0.99636], [15, 15.000108973, 0.00364]],
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'O': [[16, 15.9949146223, 0.99757], [17, 16.99913150, 0.00038],
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[18, 17.9991604, 0.00205]],
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'F': [[19, 18.99840320, 1.0000]],
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'Ne': [[20, 19.992440176, 0.9048], [21, 20.99384674, 0.0027],
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[22, 21.99138550, 0.0925]],
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'Na': [[23, 22.98976966, 1.0000]],
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'Mg': [[24, 23.98504187, 0.7899], [25, 24.98583700, 0.1000],
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[26, 25.98259300, 0.1101]],
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'Al': [[27, 26.98153841, 1.0000]],
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'Si': [[28, 27.97692649, 0.92223], [29, 28.97649468, 0.04685],
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[30, 29.97377018, 0.03092]],
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'P': [[31, 30.97376149, 1.0000]],
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'S': [[32, 31.97207073, 0.9499], [33, 32.97145854, 0.0075],
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[34, 33.96786687, 0.0425], [36, 35.96708088, 0.0001]],
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'Cl': [[35, 34.96885271, 0.7576], [37, 36.96590260, 0.2424]],
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'Ar': [[36, 35.96754626, 0.003365], [38, 37.9627322, 0.000632],
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[40, 39.962383124, 0.996003]],
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'K': [[39, 38.96370, 0.932581], [40, 39.96399867, 0.000117],
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[41, 40.96182597, 0.067302]],
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'Ca': [[40, 39.9625912, 0.96941], [42, 41.9586183, 0.00647],
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[43, 42.9587668, 0.00135], [44, 43.9554811, 0.02086],
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[46, 45.9536927, 0.00004], [48, 47.952533, 0.00187]],
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'Sc': [[45, 44.9559102, 1.0000]],
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'Ti': [[46, 45.9526295, 0.0825], [47, 46.9517637, 0.0744],
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[48, 47.9479470, 0.7372], [49, 48.9478707, 0.0541],
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[50, 49.9447920, 0.0518]],
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'V': [[50, 49.9471627, 0.00250], [51, 50.9439635, 0.99750]],
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'Cr': [[50, 49.9460495, 0.04345], [52, 51.9405115, 0.83789],
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[53, 52.9406534, 0.09501], [54, 53.9388846, 0.02365]],
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'Mn': [[55, 54.9380493, 1.0000]],
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'Fe': [[54, 53.9396147, 0.05845], [56, 55.9349418, 0.91754],
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[57, 56.9353983, 0.02119], [58, 57.9332801, 0.00282]],
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'Co': [[59, 58.9331999, 1.0000]],
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'Ni': [[58, 57.9353477, 0.680769], [60, 59.9307903, 0.262231],
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[61, 60.9310601, 0.011399], [62, 61.9283484, 0.036345],
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[64, 63.9279692, 0.009256]],
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'Cu': [[63, 62.9296007, 0.6915], [65, 64.9277938, 0.3085]],
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'Zn': [[64, 63.9291461, 0.48268], [66, 65.9260364, 0.27975],
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[67, 66.9271305, 0.04102], [68, 67.9248473, 0.19024],
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[70, 69.925325, 0.00631]],
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'Ga': [[69, 68.925581, 0.60108], [71, 70.9247073, 0.39892]],
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'Ge': [[70, 69.9242500, 0.2038], [72, 71.9220763, 0.2731],
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[73, 72.9234595, 0.0776], [74, 73.9211784, 0.3672],
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[76, 75.921402, 0.0783]],
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'As': [[75, 74.9215966, 1.0000]],
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'Se': [[74, 73.9224767, 0.0089], [76, 75.9192143, 0.0937],
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[77, 76.9199148, 0.0763], [78, 77.9173097, 0.2377],
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[80, 79.9165221, 0.4961], [82, 81.9167003, 0.0873]],
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'Br': [[79, 78.9183379, 0.5069], [81, 80.916291, 0.4931]],
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'Kr': [[78, 77.920388, 0.00355], [80, 79.916379, 0.02286],
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[82, 81.9134850, 0.11593], [83, 82.914137, 0.11500],
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[84, 83.911508, 0.56987], [86, 85.910615, 0.17279]],
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'Rb': [[85, 84.9117924, 0.7217], [87, 86.9091858, 0.2783]],
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'Sr': [[84, 83.913426, 0.0056], [86, 85.9092647, 0.0986],
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[87, 86.9088816, 0.0700], [88, 87.9056167, 0.8258]],
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'Y': [[89, 88.9058485, 1.0000]],
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'Zr': [[90, 89.9047022, 0.5145], [91, 90.9056434, 0.1122],
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[92, 91.9050386, 0.1715], [94, 93.9063144, 0.1738],
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[96, 95.908275, 0.0280]],
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'Nb': [[93, 92.9063762, 1.0000]],
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'Mo': [[92, 91.906810, 0.1477], [94, 93.9050867, 0.0923],
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[95, 94.9058406, 0.1590], [96, 95.9046780, 0.1668],
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[97, 96.9060201, 0.0956], [98, 97.905406, 0.2419],
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[100, 99.907476, 0.0967]],
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'Tc': None,
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'Ru': [[96, 0.0554], [98, 0.0187], [99, 0.1276], [100, 0.1260],
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[101, 0.1706], [102, 0.3155], [104, 0.1862]],
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'Rh': [[103, 1.0000]],
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'Pd': [[102, 0.0102], [104, 0.1114], [105, 0.2233], [106, 0.2733],
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[108, 0.2646], [110, 0.1172]],
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'Ag': [[107, 0.51839], [109, 0.48161]],
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'Cd': [[106, 0.0125], [108, 0.0089], [110, 0.1249], [111, 0.1280],
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[112, 0.2413], [113, 0.1222], [114, 0.2873], [116, 0.0749]],
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'In': [[113, 0.0429], [115, 0.9571]],
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'Sn': [[112, 0.0097], [114, 0.0066], [115, 0.0034], [116, 0.1454],
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[117, 0.0768], [118, 0.2422], [119, 0.0859], [120, 0.3258],
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[112, 0.0463], [124, 0.0579]],
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'Sb': [[121, 0.5721], [123, 0.4279]],
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'Te': [[120, 0.0009], [122, 0.0255], [123, 0.0089], [124, 0.0474],
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[125, 0.0707], [126, 0.1884], [128, 0.3174], [130, 0.3408]],
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'I': [[127, 1.0000]],
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'Xe': [[124, 0.000952], [126, 0.000890], [128, 0.019102], [129, 0.264006],
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[130, 0.040710], [131, 0.212324], [132, 0.269086], [134, 0.104357],
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[136, 0.088573]],
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'Cs': [[133, 1.0000]],
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'Ba': [[130, 0.00106], [132, 0.00101], [134, 0.02417], [135, 0.06592],
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[136, 0.07854], [137, 0.11232], [138, 0.71698]],
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'La': [[138, 0.00090], [139, 0.99910]],
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'Ce': [[136, 0.00185], [138, 0.00251], [140, 0.88450], [142, 0.11114]],
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'Pr': [[141, 1.0000]],
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'Nd': [[142, 0.272], [143, 0.122], [144, 0.238], [145, 0.083],
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[146, 0.172], [148, 0.057], [150, 0.056]],
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'Ru': [[96, 95.907604, 0.0554], [98, 97.905287, 0.0187],
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[99, 98.9059385, 0.1276], [100, 99.9042189, 0.1260],
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[101, 100.9055815, 0.1706], [102, 101.9043488, 0.3155],
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[104, 103.905430, 0.1862]],
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'Rh': [[103, 102.905504, 1.0000]],
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'Pd': [[102, 101.905607, 0.0102], [104, 103.904034, 0.1114],
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[105, 104.905083, 0.2233], [106, 105.903484, 0.2733],
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[108, 107.903895, 0.2646], [110, 109.905153, 0.1172]],
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'Ag': [[107, 106.905093, 0.51839], [109, 108.904756, 0.48161]],
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'Cd': [[106, 105.906458, 0.0125], [108, 107.904183, 0.0089],
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[110, 109.903006, 0.1249], [111, 110.904182, 0.1280],
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[112, 111.9027577, 0.2413], [113, 112.9044014, 0.1222],
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[114, 113.9033586, 0.2873], [116, 115.904756, 0.0749]],
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'In': [[113, 112.904062, 0.0429], [115, 114.903879, 0.9571]],
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'Sn': [[112, 111.904822, 0.0097], [114, 113.902783, 0.0066],
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[115, 114.903347, 0.0034], [116, 115.901745, 0.1454],
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[117, 116.902955, 0.0768], [118, 117.901608, 0.2422],
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[119, 118.903311, 0.0859], [120, 119.9021985, 0.3258],
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[122, 121.9034411, 0.0463], [124, 123.9052745, 0.0579]],
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'Sb': [[121, 120.9038222, 0.5721], [123, 122.9042160, 0.4279]],
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'Te': [[120, 119.904026, 0.0009], [122, 121.9030558, 0.0255],
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[123, 122.9042711, 0.0089], [124, 123.9028188, 0.0474],
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[125, 124.9044241, 0.0707], [126, 125.9033049, 0.1884],
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[128, 127.9044615, 0.3174], [130, 129.9062229, 0.3408]],
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'I': [[127, 126.904468, 1.0000]],
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'Xe': [[124, 123.9058954, 0.000952], [126, 125.904268, 0.000890],
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[128, 127.9035305, 0.019102], [129, 128.9047799, 0.264006],
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[130, 129.9035089, 0.040710], [131, 130.9050828, 0.212324],
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[132, 131.9041546, 0.269086], [134, 133.9053945, 0.104357],
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[136, 135.907220, 0.088573]],
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'Cs': [[133, 132.905447, 1.0000]],
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'Ba': [[130, 129.906311, 0.00106], [132, 131.905056, 0.00101],
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[134, 133.904504, 0.02417], [135, 134.905684, 0.06592],
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[136, 135.904571, 0.07854], [137, 136.905822, 0.11232],
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[138, 137.905242, 0.71698]],
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'La': [[138, 137.907108, 0.00090], [139, 138.906349, 0.99910]],
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'Ce': [[136, 135.907140, 0.00185], [138, 137.905986, 0.00251],
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[140, 139.905435, 0.88450], [142, 141.909241, 0.11114]],
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'Pr': [[141, 140.907648, 1.0000]],
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'Nd': [[142, 141.907719, 0.272], [143, 142.909810, 0.122],
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[144, 143.910083, 0.238], [145, 144.912569, 0.083],
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[146, 145.913113, 0.172], [148, 147.916889, 0.057],
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[150, 149.920887, 0.056]],
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'Pm': None,
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'Sm': [[144, 0.0307], [147, 0.1499], [148, 0.1124], [149, 0.1382],
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[150, 0.0738], [152, 0.2675], [154, 0.2275]],
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'Eu': [[151, 0.4781], [153, 0.5219]],
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'Gd': [[152, 0.0020], [154, 0.0218], [155, 0.1480], [156, 0.2047],
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[157, 0.1565], [158, 0.2484], [160, 0.2186]],
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'Tb': [[159, 1.0000]],
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'Dy': [[156, 0.00056], [158, 0.00095], [160, 0.02329], [161, 0.18889],
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[162, 0.25475], [163, 0.24896], [164, 0.28260]],
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'Ho': [[165, 1.0000]],
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'Eu': [[162, 0.00139], [164, 0.01601], [166, 0.33503], [167, 0.22869],
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[168, 0.26978], [170, 0.14910]],
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'Tm': [[169, 1.0000]],
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'Yb': [[168, 0.0013], [170, 0.0304], [171, 0.1428], [172, 0.2183],
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[173, 0.1613], [174, 0.3183], [176, 0.1276]],
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'Lu': [[175, 0.9741], [176, 0.0259]],
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'Hf': [[174, 0.0016], [176, 0.0526], [177, 0.1860], [178, 0.2728],
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[179, 0.1362], [180, 0.3508]],
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'Ta': [[180, 0.00012], [181, 0.99988]],
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'W': [[180, 0.0012], [182, 0.2650], [183, 0.1431], [184, 0.3064],
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[186, 0.2843]],
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'Re': [[185, 0.3740], [187, 0.6260]],
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'Os': [[184, 0.0002], [186, 0.0159], [187, 0.0196], [188, 0.1324],
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[189, 0.1615], [190, 0.2626], [192, 0.4078]],
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'Ir': [[191, 0.373], [193, 0.627]],
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'Pt': [[190, 0.00014], [192, 0.00782], [194, 0.32967], [195, 0.33832],
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[196, 0.25242], [198, 0.07163]],
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'Au': [[197, 1.0000]],
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'Hg': [[196, 0.0015], [198, 0.0997], [199, 0.1687], [200, 0.2310],
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[201, 0.1318], [202, 0.2986], [204, 0.0687]],
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'Tl': [[203, 0.2952], [205, 0.7048]],
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'Pb': [[204, 0.014], [206, 0.241], [207, 0.221], [208, 0.524]],
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'Bi': [[209, 1.0000]],
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'Sm': [[144, 143.911996, 0.0307], [147, 146.914894, 0.1499],
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[148, 147.914818, 0.1124], [149, 148.917180, 0.1382],
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[150, 149.917272, 0.0738], [152, 151.919729, 0.2675],
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[154, 153.922206, 0.2275]],
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'Eu': [[151, 150.919846, 0.4781], [153, 152.921227, 0.5219]],
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'Gd': [[152, 151.919789, 0.0020], [154, 153.920862, 0.0218],
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[155, 154.922619, 0.1480], [156, 155.922120, 0.2047],
|
||||
[157, 156.923957, 0.1565], [158, 157.924101, 0.2484],
|
||||
[160, 159.927051, 0.2186]],
|
||||
'Tb': [[159, 158.925343, 1.0000]],
|
||||
'Dy': [[156, 155.924278, 0.00056], [158, 157.924405, 0.00095],
|
||||
[160, 159.925194, 0.02329], [161, 160.926930, 0.18889],
|
||||
[162, 161.926795, 0.25475], [163, 162.928728, 0.24896],
|
||||
[164, 163.929171, 0.28260]],
|
||||
'Ho': [[165, 164.930319, 1.0000]],
|
||||
'Eu': [[162, 161.928775, 0.00139], [164, 163.929197, 0.01601],
|
||||
[166, 165.930290, 0.33503], [167, 166.932046, 0.22869],
|
||||
[168, 167.932368, 0.26978], [170, 169.935461, 0.14910]],
|
||||
'Tm': [[169, 168.934211, 1.0000]],
|
||||
'Yb': [[168, 167.933895, 0.0013], [170, 169.934759, 0.0304],
|
||||
[171, 170.936323, 0.1428], [172, 171.936378, 0.2183],
|
||||
[173, 172.938207, 0.1613], [174, 173.938858, 0.3183],
|
||||
[176, 175.942569, 0.1276]],
|
||||
'Lu': [[175, 174.9407682, 0.9741], [176, 175.9426827, 0.0259]],
|
||||
'Hf': [[174, 173.940042, 0.0016], [176, 175.941403, 0.0526],
|
||||
[177, 176.9432204, 0.1860], [178, 177.9436981, 0.2728],
|
||||
[179, 178.9458154, 0.1362], [180, 179.9465488, 0.3508]],
|
||||
'Ta': [[180, 179.947466, 0.00012], [181, 180.947996, 0.99988]],
|
||||
'W': [[180, 179.946706, 0.0012], [182, 181.948205, 0.2650],
|
||||
[183, 182.9502242, 0.1431], [184, 183.9509323, 0.3064],
|
||||
[186, 185.95436, 0.2843]],
|
||||
'Re': [[185, 184.952955, 0.3740], [187, 186.9557505, 0.6260]],
|
||||
'Os': [[184, 183.952491, 0.0002], [186, 185.953838, 0.0159],
|
||||
[187, 186.9557476, 0.0196], [188, 187.9558357, 0.1324],
|
||||
[189, 188.958145, 0.1615], [190, 189.958445, 0.2626],
|
||||
[192, 191.961479, 0.4078]],
|
||||
'Ir': [[191, 190.960591, 0.373], [193, 192.962923, 0.627]],
|
||||
'Pt': [[190, 189.959930, 0.00014], [192, 191.961035, 0.00782],
|
||||
[194, 193.962663, 0.32967], [195, 194.964774, 0.33832],
|
||||
[196, 195.964934, 0.25242], [198, 197.967875, 0.07163]],
|
||||
'Au': [[197, 196.966551, 1.0000]],
|
||||
'Hg': [[196, 195.965814, 0.0015], [198, 197.966752, 0.0997],
|
||||
[199, 198.968262, 0.1687], [200, 199.968309, 0.2310],
|
||||
[201, 200.970285, 0.1318], [202, 201.970625, 0.2986],
|
||||
[204, 203.973475, 0.0687]],
|
||||
'Tl': [[203, 202.972329, 0.2952], [205, 204.974412, 0.7048]],
|
||||
'Pb': [[204, 203.973028, 0.014], [206, 205.974449, 0.241],
|
||||
[207, 206.975880, 0.221], [208, 207.976636, 0.524]],
|
||||
'Bi': [[209, 208.980384, 1.0000]],
|
||||
'Po': None,
|
||||
'At': None,
|
||||
'Rn': None,
|
||||
'Fr': None,
|
||||
'Ra': None,
|
||||
'Ac': None,
|
||||
'Th': [[232, 1.0000]],
|
||||
'Pa': [[231, 1.0000]],
|
||||
'U': [[234, 0.000054], [235, 0.007204], [238, 0.992742]]
|
||||
'Th': [[232, 232.0380495, 1.0000]],
|
||||
'Pa': [[231, 231.03588, 1.0000]],
|
||||
'U': [[234, 234.0409447, 0.000054], [235, 235.0439222, 0.007204],
|
||||
[238, 238.0507835, 0.992742]]
|
||||
}
|
||||
|
|
|
|||
Loading…
Reference in New Issue