How to use the abipy.gui.awx.elements.Isotope function in abipy

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github abinit / abipy / abipy / gui / awx / elements.py View on Github external
oxistates='2, 1*',
        ionenergy=(7.5762, 21.49, 34.83, ),
        isotopes={107: Isotope(106.905093, 0.51839, 107),
                  109: Isotope(108.904756, 0.48161, 109)}),
    Element(
        48, 'Cd', 'Cadmium',
        group=12, period=5, block='d', series=8,
        mass=112.411, eleneg=1.69, eleaffin=0.0,
        covrad=1.48, atmrad=1.71, vdwrad=1.58,
        tboil=1040.0, tmelt=594.26, density=8.64,
        eleconfig='[Kr] 4d10 5s2',
        oxistates='2*',
        ionenergy=(8.9938, 16.908, 37.48, ),
        isotopes={106: Isotope(105.906458, 0.0125, 106),
                  108: Isotope(107.904183, 0.0089, 108),
                  110: Isotope(109.903006, 0.1249, 110),
                  111: Isotope(110.904182, 0.128, 111),
                  112: Isotope(111.9027572, 0.2413, 112),
                  113: Isotope(112.9044009, 0.1222, 113),
                  114: Isotope(113.9033581, 0.2873, 114),
                  116: Isotope(115.904755, 0.0749, 116)}),
    Element(
        49, 'In', 'Indium',
        group=13, period=5, block='p', series=7,
        mass=114.818, eleneg=1.78, eleaffin=0.404,
        covrad=1.44, atmrad=2.0, vdwrad=1.93,
        tboil=2350.0, tmelt=429.78, density=7.31,
        eleconfig='[Kr] 4d10 5s2 5p',
        oxistates='3*',
        ionenergy=(5.7864, 18.869, 28.03, 28.03, ),
        isotopes={113: Isotope(112.904061, 0.0429, 113),
                  115: Isotope(114.903878, 0.9571, 115)}),
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
186: Isotope(185.953838, 0.0159, 186),
                  187: Isotope(186.9557479, 0.0196, 187),
                  188: Isotope(187.955836, 0.1324, 188),
                  189: Isotope(188.9581449, 0.1615, 189),
                  190: Isotope(189.958445, 0.2626, 190),
                  192: Isotope(191.961479, 0.4078, 192)}),
    Element(
        77, 'Ir', 'Iridium',
        group=9, period=6, block='d', series=8,
        mass=192.217, eleneg=2.2, eleaffin=1.56436,
        covrad=1.27, atmrad=1.87, vdwrad=0.0,
        tboil=4700.0, tmelt=2720.0, density=22.65,
        eleconfig='[Xe] 4f14 5d7 6s2',
        oxistates='6, 4*, 3, 2, 1*, 0, -1',
        ionenergy=(8.967, ),
        isotopes={191: Isotope(190.960591, 0.373, 191),
                  193: Isotope(192.962924, 0.627, 193)}),
    Element(
        78, 'Pt', 'Platinum',
        group=10, period=6, block='d', series=8,
        mass=195.078, eleneg=2.28, eleaffin=2.1251,
        covrad=1.3, atmrad=1.83, vdwrad=1.75,
        tboil=4100.0, tmelt=2042.1, density=21.45,
        eleconfig='[Xe] 4f14 5d9 6s',
        oxistates='4*, 2*, 0',
        ionenergy=(8.9588, 18.563, ),
        isotopes={190: Isotope(189.95993, 0.00014, 190),
                  192: Isotope(191.961035, 0.00782, 192),
                  194: Isotope(193.962664, 0.32967, 194),
                  195: Isotope(194.964774, 0.33832, 195),
                  196: Isotope(195.964935, 0.25242, 196),
                  198: Isotope(197.967876, 0.07163, 198)}),
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
108.0, ),
        isotopes={121: Isotope(120.903818, 0.5721, 121),
                  123: Isotope(122.9042157, 0.4279, 123)}),
    Element(
        52, 'Te', 'Tellurium',
        group=16, period=5, block='p', series=5,
        mass=127.6, eleneg=2.1, eleaffin=1.970875,
        covrad=1.36, atmrad=1.42, vdwrad=2.06,
        tboil=1261.0, tmelt=722.72, density=6.25,
        eleconfig='[Kr] 4d10 5s2 5p4',
        oxistates='6, 4*, -2',
        ionenergy=(9.0096, 18.6, 27.96, 37.41, 58.75,
                   70.7, 137.0, ),
        isotopes={120: Isotope(119.90402, 0.0009, 120),
                  122: Isotope(121.9030471, 0.0255, 122),
                  123: Isotope(122.904273, 0.0089, 123),
                  124: Isotope(123.9028195, 0.0474, 124),
                  125: Isotope(124.9044247, 0.0707, 125),
                  126: Isotope(125.9033055, 0.1884, 126),
                  128: Isotope(127.9044614, 0.3174, 128),
                  130: Isotope(129.9062228, 0.3408, 130)}),
    Element(
        53, 'I', 'Iodine',
        group=17, period=5, block='p', series=6,
        mass=126.90447, eleneg=2.66, eleaffin=3.059038,
        covrad=1.33, atmrad=1.32, vdwrad=1.98,
        tboil=457.5, tmelt=386.7, density=4.94,
        eleconfig='[Kr] 4d10 5s2 5p5',
        oxistates='7, 5, 1, -1*',
        ionenergy=(10.4513, 19.131, 33.0, ),
        isotopes={127: Isotope(126.904468, 1.0, 127)}),
    Element(
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
isotopes={50: Isotope(49.9471628, 0.0025, 50),
                  51: Isotope(50.9439637, 0.9975, 51)}),
    Element(
        24, 'Cr', 'Chromium',
        group=6, period=4, block='d', series=8,
        mass=51.9961, eleneg=1.66, eleaffin=0.67584,
        covrad=1.18, atmrad=1.85, vdwrad=0.0,
        tboil=2945.0, tmelt=2130.0, density=7.14,
        eleconfig='[Ar] 3d5 4s',
        oxistates='6, 3*, 2, 0',
        ionenergy=(6.7665, 16.5, 30.96, 49.1, 69.3,
                   90.56, 161.1, 184.7, 209.3, 244.4,
                   270.8, 298.0, 355.0, 384.3, 1010.64, ),
        isotopes={50: Isotope(49.9460496, 0.04345, 50),
                  52: Isotope(51.9405119, 0.83789, 52),
                  53: Isotope(52.9406538, 0.09501, 53),
                  54: Isotope(53.9388849, 0.02365, 54)}),
    Element(
        25, 'Mn', 'Manganese',
        group=7, period=4, block='d', series=8,
        mass=54.938049, eleneg=1.55, eleaffin=0.0,
        covrad=1.17, atmrad=1.79, vdwrad=0.0,
        tboil=2235.0, tmelt=1518.0, density=7.44,
        eleconfig='[Ar] 3d5 4s2',
        oxistates='7, 6, 4, 3, 2*, 0, -1',
        ionenergy=(7.434, 15.64, 33.667, 51.2, 72.4,
                   95.0, 119.27, 196.46, 221.8, 248.3,
                   286.0, 314.4, 343.6, 404.0, 435.3,
                   1136.2, ),
        isotopes={55: Isotope(54.9380496, 1.0, 55)}),
    Element(
        26, 'Fe', 'Iron',
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
oxistates='3*',
        ionenergy=(5.9993, 20.51, 30.71, 64.0, ),
        isotopes={69: Isotope(68.925581, 0.60108, 69),
                  71: Isotope(70.924705, 0.39892, 71)}),
    Element(
        32, 'Ge', 'Germanium',
        group=14, period=4, block='p', series=5,
        mass=72.64, eleneg=2.01, eleaffin=1.232712,
        covrad=1.22, atmrad=1.52, vdwrad=0.0,
        tboil=3107.0, tmelt=1211.5, density=5.32,
        eleconfig='[Ar] 3d10 4s2 4p2',
        oxistates='4*',
        ionenergy=(7.8994, 15.934, 34.22, 45.71, 93.5, ),
        isotopes={70: Isotope(69.9242504, 0.2084, 70),
                  72: Isotope(71.9220762, 0.2754, 72),
                  73: Isotope(72.9234594, 0.0773, 73),
                  74: Isotope(73.9211782, 0.3628, 74),
                  76: Isotope(75.9214027, 0.0761, 76)}),
    Element(
        33, 'As', 'Arsenic',
        group=15, period=4, block='p', series=5,
        mass=74.9216, eleneg=2.18, eleaffin=0.814,
        covrad=1.2, atmrad=1.33, vdwrad=1.85,
        tboil=876.0, tmelt=1090.0, density=5.72,
        eleconfig='[Ar] 3d10 4s2 4p3',
        oxistates='5, 3*, -3',
        ionenergy=(9.7886, 18.633, 28.351, 50.13, 62.63,
                   127.6, ),
        isotopes={75: Isotope(74.9215964, 1.0, 75)}),
    Element(
        34, 'Se', 'Selenium',
        group=16, period=4, block='p', series=1,
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
tboil=2223.0, tmelt=1818.0, density=9.32,
        eleconfig='[Xe] 4f13 6s2',
        oxistates='3*, 2',
        ionenergy=(6.1843, 12.05, 23.71, ),
        isotopes={169: Isotope(168.934211, 1.0, 169)}),
    Element(
        70, 'Yb', 'Ytterbium',
        group=3, period=6, block='f', series=9,
        mass=173.04, eleneg=1.1, eleaffin=0.5,
        covrad=1.74, atmrad=2.4, vdwrad=0.0,
        tboil=1469.0, tmelt=1092.0, density=9.32,
        eleconfig='[Xe] 4f14 6s2',
        oxistates='3*, 2',
        ionenergy=(6.2542, 12.17, 25.2, ),
        isotopes={168: Isotope(167.933894, 0.0013, 168),
                  170: Isotope(169.934759, 0.0304, 170),
                  171: Isotope(170.936322, 0.1428, 171),
                  172: Isotope(171.9363777, 0.2183, 172),
                  173: Isotope(172.9382068, 0.1613, 173),
                  174: Isotope(173.9388581, 0.3183, 174),
                  176: Isotope(175.942568, 0.1276, 176)}),
    Element(
        71, 'Lu', 'Lutetium',
        group=3, period=6, block='d', series=9,
        mass=174.967, eleneg=1.27, eleaffin=0.5,
        covrad=1.56, atmrad=2.25, vdwrad=0.0,
        tboil=3668.0, tmelt=1936.0, density=9.84,
        eleconfig='[Xe] 4f14 5d 6s2',
        oxistates='3*',
        ionenergy=(5.4259, 13.9, ),
        isotopes={175: Isotope(174.9407679, 0.9741, 175),
                  176: Isotope(175.9426824, 0.0259, 176)}),
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
ionenergy=(5.5769, 11.06, 19.175, ),
        isotopes={138: Isotope(137.907107, 0.0009, 138),
                  139: Isotope(138.906348, 0.9991, 139)}),
    Element(
        58, 'Ce', 'Cerium',
        group=3, period=6, block='f', series=9,
        mass=140.116, eleneg=1.12, eleaffin=0.5,
        covrad=1.65, atmrad=2.7, vdwrad=0.0,
        tboil=3715.0, tmelt=1071.0, density=6.77,
        eleconfig='[Xe] 4f 5d 6s2',
        oxistates='4, 3*',
        ionenergy=(5.5387, 10.85, 20.2, 36.72, ),
        isotopes={136: Isotope(135.90714, 0.00185, 136),
                  138: Isotope(137.905986, 0.00251, 138),
                  140: Isotope(139.905434, 0.8845, 140),
                  142: Isotope(141.90924, 0.11114, 142)}),
    Element(
        59, 'Pr', 'Praseodymium',
        group=3, period=6, block='f', series=9,
        mass=140.90765, eleneg=1.13, eleaffin=0.5,
        covrad=1.65, atmrad=2.67, vdwrad=0.0,
        tboil=3785.0, tmelt=1204.0, density=6.48,
        eleconfig='[Xe] 4f3 6s2',
        oxistates='4, 3*',
        ionenergy=(5.473, 10.55, 21.62, 38.95, 57.45, ),
        isotopes={141: Isotope(140.907648, 1.0, 141)}),
    Element(
        60, 'Nd', 'Neodymium',
        group=3, period=6, block='f', series=9,
        mass=144.24, eleneg=1.14, eleaffin=0.5,
        covrad=1.64, atmrad=2.64, vdwrad=0.0,
        tboil=3347.0, tmelt=1294.0, density=7.0,
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
522.057, 667.029, ),
        isotopes={14: Isotope(14.0030740052, 0.99632, 14),
                  15: Isotope(15.0001088984, 0.00368, 15)}),
    Element(
        8, 'O', 'Oxygen',
        group=16, period=2, block='p', series=1,
        mass=15.9994, eleneg=3.44, eleaffin=1.461112,
        covrad=0.73, atmrad=0.65, vdwrad=1.52,
        tboil=90.188, tmelt=54.8, density=1.33,
        eleconfig='[He] 2s2 2p4',
        oxistates='-2*, -1',
        ionenergy=(13.6181, 35.116, 54.934, 54.934, 77.412,
                   113.896, 138.116, 739.315, 871.387, ),
        isotopes={16: Isotope(15.9949146221, 0.99757, 16),
                  17: Isotope(16.9991315, 0.00038, 17),
                  18: Isotope(17.9991604, 0.00205, 18)}),
    Element(
        9, 'F', 'Fluorine',
        group=17, period=2, block='p', series=6,
        mass=18.9984032, eleneg=3.98, eleaffin=3.4011887,
        covrad=0.72, atmrad=0.57, vdwrad=1.47,
        tboil=85.0, tmelt=53.55, density=1.58,
        eleconfig='[He] 2s2 2p5',
        oxistates='-1*',
        ionenergy=(17.4228, 34.97, 62.707, 87.138, 114.24,
                   157.161, 185.182, 953.886, 1103.089, ),
        isotopes={19: Isotope(18.9984032, 1.0, 19)}),
    Element(
        10, 'Ne', 'Neon',
        group=18, period=2, block='p', series=2,
        mass=20.1797, eleneg=0.0, eleaffin=0.0,
        covrad=0.71, atmrad=0.51, vdwrad=1.54,
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
ionenergy=(14.5341, 39.601, 47.488, 77.472, 97.888,
                   522.057, 667.029, ),
        isotopes={14: Isotope(14.0030740052, 0.99632, 14),
                  15: Isotope(15.0001088984, 0.00368, 15)}),
    Element(
        8, 'O', 'Oxygen',
        group=16, period=2, block='p', series=1,
        mass=15.9994, eleneg=3.44, eleaffin=1.461112,
        covrad=0.73, atmrad=0.65, vdwrad=1.52,
        tboil=90.188, tmelt=54.8, density=1.33,
        eleconfig='[He] 2s2 2p4',
        oxistates='-2*, -1',
        ionenergy=(13.6181, 35.116, 54.934, 54.934, 77.412,
                   113.896, 138.116, 739.315, 871.387, ),
        isotopes={16: Isotope(15.9949146221, 0.99757, 16),
                  17: Isotope(16.9991315, 0.00038, 17),
                  18: Isotope(17.9991604, 0.00205, 18)}),
    Element(
        9, 'F', 'Fluorine',
        group=17, period=2, block='p', series=6,
        mass=18.9984032, eleneg=3.98, eleaffin=3.4011887,
        covrad=0.72, atmrad=0.57, vdwrad=1.47,
        tboil=85.0, tmelt=53.55, density=1.58,
        eleconfig='[He] 2s2 2p5',
        oxistates='-1*',
        ionenergy=(17.4228, 34.97, 62.707, 87.138, 114.24,
                   157.161, 185.182, 953.886, 1103.089, ),
        isotopes={19: Isotope(18.9984032, 1.0, 19)}),
    Element(
        10, 'Ne', 'Neon',
        group=18, period=2, block='p', series=2,
        mass=20.1797, eleneg=0.0, eleaffin=0.0,
github abinit / abipy / abipy / gui / awx / elements.py View on Github external
eleconfig='[Ar] 3d10 4s2 4p3',
        oxistates='5, 3*, -3',
        ionenergy=(9.7886, 18.633, 28.351, 50.13, 62.63,
                   127.6, ),
        isotopes={75: Isotope(74.9215964, 1.0, 75)}),
    Element(
        34, 'Se', 'Selenium',
        group=16, period=4, block='p', series=1,
        mass=78.96, eleneg=2.55, eleaffin=2.02067,
        covrad=1.16, atmrad=1.22, vdwrad=1.9,
        tboil=958.0, tmelt=494.0, density=4.82,
        eleconfig='[Ar] 3d10 4s2 4p4',
        oxistates='6, 4*, -2',
        ionenergy=(9.7524, 21.9, 30.82, 42.944, 68.3,
                   81.7, 155.4, ),
        isotopes={74: Isotope(73.9224766, 0.0089, 74),
                  76: Isotope(75.9192141, 0.0937, 76),
                  77: Isotope(76.9199146, 0.0763, 77),
                  78: Isotope(77.9173095, 0.2377, 78),
                  80: Isotope(79.9165218, 0.4961, 80),
                  82: Isotope(81.9167, 0.0873, 82)}),
    Element(
        35, 'Br', 'Bromine',
        group=17, period=4, block='p', series=6,
        mass=79.904, eleneg=2.96, eleaffin=3.363588,
        covrad=1.14, atmrad=1.12, vdwrad=1.85,
        tboil=331.85, tmelt=265.95, density=3.14,
        eleconfig='[Ar] 3d10 4s2 4p5',
        oxistates='7, 5, 3, 1, -1*',
        ionenergy=(11.8138, 21.8, 36.0, 47.3, 59.7,
                   88.6, 103.0, 192.8, ),
        isotopes={79: Isotope(78.9183376, 0.5069, 79),