1226 lines
139 KiB
Plaintext
1226 lines
139 KiB
Plaintext
# Data exported on 2025-07-04 13:45:19.387596
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################################################################################
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# NOTES:
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#
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################################################################################
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# PARAMETERS:
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# GlobalParameters:
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# spectroscopy = PED
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# algorithm = expansion
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# polarization = None
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# dichroism = None
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# spinpol = False
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# folder = ./calc
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# MuffintinParameters:
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# charge_relaxation = True
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# ionicity = {}
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# relativistic_mode = non_relativistic
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# radius_overlapping = 0.0
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# interstitial_potential = 0.0 electron_volt
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# hydrogen_radius = 0.9 angstrom
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# TMatrixParameters:
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# potential = muffin_tin
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# exchange_correlation = hedin_lundqvist_complex
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# imaginery_part = 0.0
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# lmax_mode = true_ke
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# lmaxt = 19
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# tl_threshold = None
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# max_tl = None
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# PEDParameters:
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# level = 1s
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# final_state = 2
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# spin_orbit = None
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# SourceParameters:
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# energy = 1253.6 electron_volt
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# theta = -55.0 degree
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# phi = 0.0 degree
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# DetectorParameters:
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# angular_acceptance = 0.0 degree
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# average_sampling = None
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# rotate = False
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# ScanParameters:
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# type = scatf
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# theta = [0.00 2.00 4.00 ... 84.00 86.00 88.00] degree
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# phi = [0.00] degree
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# kinetic_energy = 723 electron_volt
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# ke_array = [723.00] electron_volt
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# CalculationParameters:
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# RA_cutoff = 1
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# scattering_order = 3
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# renormalization_mode = None
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# renormalization_omega = (1+0j)
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# RA_cutoff_damping = 0
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# spin_flip = False
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# integrals = all
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# path_filtering = None
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# off_cone_events = 1
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# scattering_order_cutoff = 2
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# distance = 10.0 angstrom
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# vibrational_damping = debye_waller
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# temperature = 293.0 kelvin
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# debye_temperature = 420.0 kelvin
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# use_debye_model = False
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# vibration_scaling = 1.2
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# basis_functions = plane_wave
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# cutoff_factor = 0.01
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# mean_free_path = SeahDench
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################################################################################
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# DATA:
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# proto_index sf_real sf_imag sf_module theta energy
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1.0000000000e+00 1.6420000000e+00 1.5920000000e+00 2.2870566237e+00 0.0000000000e+00 7.2300000000e+02
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2.0000000000e+00 4.5170000000e+00 4.8910000000e+00 6.6577150735e+00 0.0000000000e+00 7.2300000000e+02
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1.0000000000e+00 1.6380000000e+00 1.5890000000e+00 2.2820966237e+00 6.2000000000e-01 7.2300000000e+02
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|
2.0000000000e+00 4.4870000000e+00 4.8690000000e+00 6.6212030629e+00 6.2000000000e-01 7.2300000000e+02
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|
1.0000000000e+00 1.6270000000e+00 1.5780000000e+00 2.2665420799e+00 1.2500000000e+00 7.2300000000e+02
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|
2.0000000000e+00 4.3980000000e+00 4.8030000000e+00 6.5123891929e+00 1.2500000000e+00 7.2300000000e+02
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|
1.0000000000e+00 1.6100000000e+00 1.5610000000e+00 2.2425032887e+00 1.8700000000e+00 7.2300000000e+02
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|
2.0000000000e+00 4.2530000000e+00 4.6960000000e+00 6.3356471650e+00 1.8700000000e+00 7.2300000000e+02
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|
1.0000000000e+00 1.5850000000e+00 1.5380000000e+00 2.2085445434e+00 2.5000000000e+00 7.2300000000e+02
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|
2.0000000000e+00 4.0590000000e+00 4.5510000000e+00 6.0981211861e+00 2.5000000000e+00 7.2300000000e+02
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|
1.0000000000e+00 1.5550000000e+00 1.5090000000e+00 2.1668193280e+00 3.1200000000e+00 7.2300000000e+02
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|
2.0000000000e+00 3.8200000000e+00 4.3750000000e+00 5.8080138602e+00 3.1200000000e+00 7.2300000000e+02
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|
1.0000000000e+00 1.5180000000e+00 1.4740000000e+00 2.1158922468e+00 3.7400000000e+00 7.2300000000e+02
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|
2.0000000000e+00 3.5470000000e+00 4.1750000000e+00 5.4783057600e+00 3.7400000000e+00 7.2300000000e+02
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1.0000000000e+00 1.4760000000e+00 1.4340000000e+00 2.0578950411e+00 4.3700000000e+00 7.2300000000e+02
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2.0000000000e+00 3.2480000000e+00 3.9560000000e+00 5.1185388540e+00 4.3700000000e+00 7.2300000000e+02
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1.0000000000e+00 1.4300000000e+00 1.3900000000e+00 1.9942417105e+00 4.9900000000e+00 7.2300000000e+02
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2.0000000000e+00 2.9320000000e+00 3.7260000000e+00 4.7412761995e+00 4.9900000000e+00 7.2300000000e+02
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1.0000000000e+00 1.3790000000e+00 1.3430000000e+00 1.9249129850e+00 5.6200000000e+00 7.2300000000e+02
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2.0000000000e+00 2.6100000000e+00 3.4920000000e+00 4.3596059455e+00 5.6200000000e+00 7.2300000000e+02
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1.0000000000e+00 1.3240000000e+00 1.2930000000e+00 1.8506282717e+00 6.2400000000e+00 7.2300000000e+02
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2.0000000000e+00 2.2880000000e+00 3.2600000000e+00 3.9827809380e+00 6.2400000000e+00 7.2300000000e+02
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1.0000000000e+00 1.2670000000e+00 1.2420000000e+00 1.7742189831e+00 6.8600000000e+00 7.2300000000e+02
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2.0000000000e+00 1.9750000000e+00 3.0360000000e+00 3.6218670600e+00 6.8600000000e+00 7.2300000000e+02
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1.0000000000e+00 1.2080000000e+00 1.1890000000e+00 1.6949882005e+00 7.4900000000e+00 7.2300000000e+02
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2.0000000000e+00 1.6770000000e+00 2.8230000000e+00 3.2835435127e+00 7.4900000000e+00 7.2300000000e+02
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1.0000000000e+00 1.1470000000e+00 1.1360000000e+00 1.6143435198e+00 8.1100000000e+00 7.2300000000e+02
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2.0000000000e+00 1.4000000000e+00 2.6240000000e+00 2.9741176843e+00 8.1100000000e+00 7.2300000000e+02
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1.0000000000e+00 1.0860000000e+00 1.0830000000e+00 1.5337160754e+00 8.7300000000e+00 7.2300000000e+02
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2.0000000000e+00 1.1450000000e+00 2.4410000000e+00 2.6962021438e+00 8.7300000000e+00 7.2300000000e+02
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1.0000000000e+00 1.0240000000e+00 1.0320000000e+00 1.4538225476e+00 9.3600000000e+00 7.2300000000e+02
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2.0000000000e+00 9.1500000000e-01 2.2750000000e+00 2.4521113352e+00 9.3600000000e+00 7.2300000000e+02
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1.0000000000e+00 9.6300000000e-01 9.8200000000e-01 1.3753883088e+00 9.9800000000e+00 7.2300000000e+02
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2.0000000000e+00 7.1100000000e-01 2.1240000000e+00 2.2398430749e+00 9.9800000000e+00 7.2300000000e+02
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1.0000000000e+00 9.0200000000e-01 9.3400000000e-01 1.2984452241e+00 1.0610000000e+01 7.2300000000e+02
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2.0000000000e+00 5.3100000000e-01 1.9870000000e+00 2.0567279840e+00 1.0610000000e+01 7.2300000000e+02
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1.0000000000e+00 8.4300000000e-01 8.8800000000e-01 1.2244153707e+00 1.1230000000e+01 7.2300000000e+02
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2.0000000000e+00 3.7300000000e-01 1.8620000000e+00 1.8989926277e+00 1.1230000000e+01 7.2300000000e+02
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1.0000000000e+00 7.8600000000e-01 8.4500000000e-01 1.1540454930e+00 1.1850000000e+01 7.2300000000e+02
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2.0000000000e+00 2.3700000000e-01 1.7470000000e+00 1.7630025525e+00 1.1850000000e+01 7.2300000000e+02
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1.0000000000e+00 7.3100000000e-01 8.0500000000e-01 1.0873757400e+00 1.2480000000e+01 7.2300000000e+02
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2.0000000000e+00 1.1800000000e-01 1.6390000000e+00 1.6432422220e+00 1.2480000000e+01 7.2300000000e+02
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1.0000000000e+00 6.7700000000e-01 7.6800000000e-01 1.0237934362e+00 1.3100000000e+01 7.2300000000e+02
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2.0000000000e+00 1.4000000000e-02 1.5370000000e+00 1.5370637593e+00 1.3100000000e+01 7.2300000000e+02
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1.0000000000e+00 6.2700000000e-01 7.3400000000e-01 9.6534190834e-01 1.3730000000e+01 7.2300000000e+02
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2.0000000000e+00 -7.7000000000e-02 1.4370000000e+00 1.4390614997e+00 1.3730000000e+01 7.2300000000e+02
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1.0000000000e+00 5.7900000000e-01 7.0300000000e-01 9.1074145618e-01 1.4350000000e+01 7.2300000000e+02
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2.0000000000e+00 -1.5700000000e-01 1.3390000000e+00 1.3481728376e+00 1.4350000000e+01 7.2300000000e+02
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1.0000000000e+00 5.3400000000e-01 6.7500000000e-01 8.6068635402e-01 1.4970000000e+01 7.2300000000e+02
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2.0000000000e+00 -2.3000000000e-01 1.2420000000e+00 1.2631167800e+00 1.4970000000e+01 7.2300000000e+02
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1.0000000000e+00 4.9100000000e-01 6.5000000000e-01 8.1460481216e-01 1.5600000000e+01 7.2300000000e+02
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2.0000000000e+00 -2.9400000000e-01 1.1450000000e+00 1.1821425464e+00 1.5600000000e+01 7.2300000000e+02
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1.0000000000e+00 4.5100000000e-01 6.2700000000e-01 7.7235354599e-01 1.6220000000e+01 7.2300000000e+02
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2.0000000000e+00 -3.5300000000e-01 1.0480000000e+00 1.1058539687e+00 1.6220000000e+01 7.2300000000e+02
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1.0000000000e+00 4.1300000000e-01 6.0700000000e-01 7.3417845242e-01 1.6850000000e+01 7.2300000000e+02
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2.0000000000e+00 -4.0500000000e-01 9.5300000000e-01 1.0354873249e+00 1.6850000000e+01 7.2300000000e+02
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1.0000000000e+00 3.7800000000e-01 5.8800000000e-01 6.9901931304e-01 1.7470000000e+01 7.2300000000e+02
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2.0000000000e+00 -4.5200000000e-01 8.5900000000e-01 9.7066214514e-01 1.7470000000e+01 7.2300000000e+02
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1.0000000000e+00 3.4500000000e-01 5.7100000000e-01 6.6713267046e-01 1.8090000000e+01 7.2300000000e+02
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2.0000000000e+00 -4.9200000000e-01 7.6700000000e-01 9.1123707124e-01 1.8090000000e+01 7.2300000000e+02
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1.0000000000e+00 3.1400000000e-01 5.5500000000e-01 6.3766840913e-01 1.8720000000e+01 7.2300000000e+02
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2.0000000000e+00 -5.2700000000e-01 6.7900000000e-01 8.5951730640e-01 1.8720000000e+01 7.2300000000e+02
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1.0000000000e+00 2.8400000000e-01 5.4100000000e-01 6.1101309315e-01 1.9340000000e+01 7.2300000000e+02
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2.0000000000e+00 -5.5500000000e-01 5.9500000000e-01 8.1366455005e-01 1.9340000000e+01 7.2300000000e+02
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|
1.0000000000e+00 2.5700000000e-01 5.2700000000e-01 5.8632584797e-01 1.9970000000e+01 7.2300000000e+02
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|
2.0000000000e+00 -5.7700000000e-01 5.1600000000e-01 7.7407041023e-01 1.9970000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 2.3100000000e-01 5.1300000000e-01 5.6260998925e-01 2.0590000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -5.9200000000e-01 4.4200000000e-01 7.3880173254e-01 2.0590000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 2.0700000000e-01 5.0000000000e-01 5.4115524575e-01 2.1210000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -6.0100000000e-01 3.7300000000e-01 7.0734008794e-01 2.1210000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 1.8400000000e-01 4.8700000000e-01 5.2060061468e-01 2.1840000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -6.0400000000e-01 3.0900000000e-01 6.7845191429e-01 2.1840000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 1.6200000000e-01 4.7500000000e-01 5.0186551984e-01 2.2460000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -6.0300000000e-01 2.5000000000e-01 6.5277025055e-01 2.2460000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 1.4200000000e-01 4.6200000000e-01 4.8333011493e-01 2.3080000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -5.9600000000e-01 1.9600000000e-01 6.2740098820e-01 2.3080000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 1.2200000000e-01 4.4900000000e-01 4.6527948590e-01 2.3710000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -5.8600000000e-01 1.4500000000e-01 6.0367292469e-01 2.3710000000e+01 7.2300000000e+02
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1.0000000000e+00 1.0300000000e-01 4.3600000000e-01 4.4800111607e-01 2.4330000000e+01 7.2300000000e+02
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|
2.0000000000e+00 -5.7300000000e-01 9.8000000000e-02 5.8132004954e-01 2.4330000000e+01 7.2300000000e+02
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|
1.0000000000e+00 8.6000000000e-02 4.2300000000e-01 4.3165379646e-01 2.4960000000e+01 7.2300000000e+02
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2.0000000000e+00 -5.5700000000e-01 5.3000000000e-02 5.5951586215e-01 2.4960000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 6.9000000000e-02 4.1000000000e-01 4.1576555894e-01 2.5580000000e+01 7.2300000000e+02
|
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2.0000000000e+00 -5.4000000000e-01 1.1000000000e-02 5.4011202542e-01 2.5580000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 5.3000000000e-02 3.9600000000e-01 3.9953097502e-01 2.6200000000e+01 7.2300000000e+02
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|
2.0000000000e+00 -5.2100000000e-01 -2.9000000000e-02 5.2180647754e-01 2.6200000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 3.7000000000e-02 3.8300000000e-01 3.8478305576e-01 2.6830000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -5.0200000000e-01 -6.7000000000e-02 5.0645137970e-01 2.6830000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 2.3000000000e-02 3.7000000000e-01 3.7071417561e-01 2.7450000000e+01 7.2300000000e+02
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|
2.0000000000e+00 -4.8100000000e-01 -1.0300000000e-01 4.9190446227e-01 2.7450000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 1.0000000000e-02 3.5700000000e-01 3.5714002856e-01 2.8080000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -4.6100000000e-01 -1.3700000000e-01 4.8092618976e-01 2.8080000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -3.0000000000e-03 3.4500000000e-01 3.4501304323e-01 2.8700000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -4.3900000000e-01 -1.6900000000e-01 4.7040620744e-01 2.8700000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.5000000000e-02 3.3200000000e-01 3.3233868267e-01 2.9320000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -4.1700000000e-01 -1.9800000000e-01 4.6161997357e-01 2.9320000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -2.6000000000e-02 3.2000000000e-01 3.2105451251e-01 2.9950000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -3.9400000000e-01 -2.2400000000e-01 4.5322400643e-01 2.9950000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -3.7000000000e-02 3.0900000000e-01 3.1120732639e-01 3.0570000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -3.7000000000e-01 -2.4700000000e-01 4.4486964383e-01 3.0570000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -4.6000000000e-02 2.9800000000e-01 3.0152943472e-01 3.1200000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -3.4500000000e-01 -2.6700000000e-01 4.3624992837e-01 3.1200000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -5.5000000000e-02 2.8700000000e-01 2.9222251796e-01 3.1820000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -3.1900000000e-01 -2.8400000000e-01 4.2710303207e-01 3.1820000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -6.3000000000e-02 2.7700000000e-01 2.8407393404e-01 3.2440000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -2.9300000000e-01 -2.9800000000e-01 4.1791506314e-01 3.2440000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -7.0000000000e-02 2.6700000000e-01 2.7602354972e-01 3.3070000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -2.6600000000e-01 -3.1000000000e-01 4.0848010967e-01 3.3070000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -7.7000000000e-02 2.5800000000e-01 2.6924524137e-01 3.3690000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -2.3900000000e-01 -3.1900000000e-01 3.9860005018e-01 3.3690000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -8.3000000000e-02 2.4900000000e-01 2.6246904579e-01 3.4320000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -2.1100000000e-01 -3.2500000000e-01 3.8748677397e-01 3.4320000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -8.9000000000e-02 2.4000000000e-01 2.5597070145e-01 3.4940000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -1.8400000000e-01 -3.3000000000e-01 3.7783064989e-01 3.4940000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -9.4000000000e-02 2.3200000000e-01 2.5031979546e-01 3.5560000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -1.5700000000e-01 -3.3300000000e-01 3.6815485872e-01 3.5560000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -9.8000000000e-02 2.2400000000e-01 2.4449948875e-01 3.6190000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -1.3100000000e-01 -3.3400000000e-01 3.5877151503e-01 3.6190000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.0200000000e-01 2.1600000000e-01 2.3887235085e-01 3.6810000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -1.0600000000e-01 -3.3400000000e-01 3.5041689457e-01 3.6810000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.0600000000e-01 2.0800000000e-01 2.3345235060e-01 3.7440000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -8.2000000000e-02 -3.3300000000e-01 3.4294751785e-01 3.7440000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.0900000000e-01 2.0100000000e-01 2.2865257488e-01 3.8060000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -5.9000000000e-02 -3.3200000000e-01 3.3720172004e-01 3.8060000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.1300000000e-01 1.9400000000e-01 2.2451057882e-01 3.8680000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -3.8000000000e-02 -3.2900000000e-01 3.3118725821e-01 3.8680000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.1500000000e-01 1.8600000000e-01 2.1868013170e-01 3.9310000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 -1.7000000000e-02 -3.2500000000e-01 3.2544431167e-01 3.9310000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.1800000000e-01 1.7900000000e-01 2.1439449620e-01 3.9930000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 3.0000000000e-03 -3.2100000000e-01 3.2101401839e-01 3.9930000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.2100000000e-01 1.7200000000e-01 2.1029740845e-01 4.0550000000e+01 7.2300000000e+02
|
|
2.0000000000e+00 2.1000000000e-02 -3.1500000000e-01 3.1569922395e-01 4.0550000000e+01 7.2300000000e+02
|
|
1.0000000000e+00 -1.2300000000e-01 1.6500000000e-01 2.0580087463e-01 4.1180000000e+01 7.2300000000e+02
|
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