├── LMO.cif ├── Li2B18H28_3 ├── CONTCAR ├── DOSCAR ├── EIGENVAL ├── IBZKPT ├── INCAR ├── KPOINTS ├── OSZICAR ├── OUTCAR ├── PCDAT ├── POSCAR ├── POTCAR ├── PROCAR ├── XDATCAR └── vasprun.xml ├── README.md ├── bandeigen.py ├── enumerate_ordering.py ├── generate_vaspinput.py ├── pd.jpg ├── phasediagram.py ├── read_vaspoutput.py └── voltage_decomposition.py /LMO.cif: -------------------------------------------------------------------------------- 1 | # generated using pymatgen 2 | data_LiMnO2 3 | _symmetry_space_group_name_H-M 'P 1' 4 | _cell_length_a 4.20368651 5 | _cell_length_b 4.20368651 6 | _cell_length_c 8.48864184 7 | _cell_angle_alpha 90.00000000 8 | _cell_angle_beta 90.00000000 9 | _cell_angle_gamma 90.00000000 10 | _symmetry_Int_Tables_number 1 11 | _chemical_formula_structural LiMnO2 12 | _chemical_formula_sum 'Li4 Mn4 O8' 13 | _cell_volume 150.002622511 14 | _cell_formula_units_Z 4 15 | loop_ 16 | _symmetry_equiv_pos_site_id 17 | _symmetry_equiv_pos_as_xyz 18 | 1 'x, y, z' 19 | loop_ 20 | _atom_site_type_symbol 21 | _atom_site_label 22 | _atom_site_symmetry_multiplicity 23 | _atom_site_fract_x 24 | _atom_site_fract_y 25 | _atom_site_fract_z 26 | _atom_site_occupancy 27 | Li Li1 1 0.500000 0.000000 0.250000 1.0 28 | Li Li2 1 0.500000 0.500000 0.000000 1.0 29 | Li Li3 1 0.000000 0.500000 0.750000 1.0 30 | Li Li4 1 0.000000 0.000000 0.500000 1.0 31 | Mn Mn5 1 0.000000 0.000000 0.000000 1.0 32 | Mn Mn6 1 0.000000 0.500000 0.250000 1.0 33 | Mn Mn7 1 0.500000 0.500000 0.500000 1.0 34 | Mn Mn8 1 0.500000 0.000000 0.750000 1.0 35 | O O9 1 0.000000 0.000000 0.230402 1.0 36 | O O10 1 0.500000 0.500000 0.269598 1.0 37 | O O11 1 0.000000 0.500000 0.019598 1.0 38 | O O12 1 0.000000 0.500000 0.480402 1.0 39 | O O13 1 0.500000 0.500000 0.730402 1.0 40 | O O14 1 0.000000 0.000000 0.769598 1.0 41 | O O15 1 0.500000 0.000000 0.519598 1.0 42 | O O16 1 0.500000 0.000000 0.980402 1.0 43 | -------------------------------------------------------------------------------- /Li2B18H28_3/CONTCAR: -------------------------------------------------------------------------------- 1 | Li2 B18 H28 2 | 1.00000000000000 3 | 5.4955894828772669 0.0263709137243683 0.5195765422160854 4 | 1.2429872641652850 8.1724439354102110 0.2148293965859851 5 | -0.3532580135075337 -0.0864584614831493 9.4320023664882662 6 | Li B H 7 | 2 18 28 8 | Direct 9 | 0.9259960049260539 0.8460609168450099 0.2072294604780806 10 | 0.0740039950739458 0.1539390831549902 0.7927705395219194 11 | 0.7514429917680452 0.8712144594501117 0.5845375191197929 12 | 0.2485570082319548 0.1287855405498882 0.4154624808802073 13 | 0.6804001048103241 0.0201384832063394 0.7405355202001865 14 | 0.3195998951896758 0.9798615167936605 0.2594644797998139 15 | 0.7379474491214021 0.8844891442517804 0.8972945981900515 16 | 0.2620525508785981 0.1155108557482196 0.1027054018099484 17 | 0.5466488396505478 0.7190717050846870 0.9231133880922335 18 | 0.4533511603494522 0.2809282949153131 0.0768866119077659 19 | 0.6193598559703690 0.6024154131658928 0.7464963485343203 20 | 0.3806401440296313 0.3975845868341074 0.2535036514656796 21 | 0.5884368649191676 0.7001904976146025 0.5783066185203384 22 | 0.4115631350808320 0.2998095023853975 0.4216933814796616 23 | 0.9099242771334293 0.8517286796285974 0.7383448608670455 24 | 0.0900757228665706 0.1482713203714023 0.2616551391329542 25 | 0.8420123551183546 0.6805859775192726 0.8385183784630930 26 | 0.1579876448816451 0.3194140224807273 0.1614816215369070 27 | 0.8710062915898672 0.6705706206662839 0.6485096082930010 28 | 0.1289937084101328 0.3294293793337164 0.3514903917069992 29 | 0.5147570090649899 0.8620591181647206 0.5739683639612227 30 | 0.4852429909350098 0.1379408818352794 0.4260316360387773 31 | 0.4217872062326483 0.6830057625075814 0.6772370828387880 32 | 0.5782127937673519 0.3169942374924183 0.3227629171612117 33 | 0.8267664652498610 0.9186821358906148 0.4719852355508152 34 | 0.1732335347501389 0.0813178641093852 0.5280147644491849 35 | 0.4575427556959505 0.0473736296988917 0.7357947237170919 36 | 0.5424572443040493 0.9526263703011087 0.2642052762829080 37 | 0.7591445996828912 0.1503118221864219 0.7281912779393405 38 | 0.2408554003171086 0.8496881778135780 0.2718087220606595 39 | 0.5034408977515576 0.8867950133040007 0.9224176932880556 40 | 0.4965591022484426 0.1132049866959992 0.0775823067119446 41 | 0.8277315330787244 0.9285090765884271 0.0015991980296357 42 | 0.1722684669212757 0.0714909234115727 -0.0015991980296354 43 | 0.3410104498390567 0.7304127763812881 0.8808352231747252 44 | 0.6589895501609434 0.2695872236187118 0.1191647768252749 45 | 0.5500818763814851 0.6609885219652214 0.0401766974469078 46 | 0.4499181236185146 0.3390114780347782 0.9598233025530923 47 | 0.5811038033058621 0.4649567476667137 0.7552037358227985 48 | 0.4188961966941377 0.5350432523332864 0.2447962641772015 49 | 0.9597225262952044 0.4170930539509669 0.4064189832977378 50 | 0.0402774737047955 0.5829069460490333 0.5935810167022626 51 | 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0.00000000E+00 0.00000000E+00 91 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 92 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 93 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 94 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 95 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 96 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 97 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 98 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 99 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 100 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 101 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 102 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 103 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 104 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 105 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 106 | -------------------------------------------------------------------------------- /Li2B18H28_3/EIGENVAL: -------------------------------------------------------------------------------- 1 | 48 48 99 2 2 | 0.1074376E+02 0.5882789E-09 0.8851340E-09 0.1010433E-08 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | unknown system 6 | 88 16 84 7 | 8 | 0.1250000E+00 0.1250000E+00 0.2500000E+00 0.6250000E-01 9 | 1 -47.646551 -47.646628 1.000000 1.000000 10 | 2 -47.646554 -47.646631 1.000000 1.000000 11 | 3 -14.011142 -14.011146 1.000000 1.000000 12 | 4 -13.949344 -13.949349 1.000000 1.000000 13 | 5 -11.603741 -11.603747 1.000000 1.000000 14 | 6 -11.420919 -11.420924 1.000000 1.000000 15 | 7 -10.673510 -10.673510 1.000000 1.000000 16 | 8 -10.539453 -10.539456 1.000000 1.000000 17 | 9 -9.558335 -9.558340 1.000000 1.000000 18 | 10 -9.267475 -9.267476 1.000000 1.000000 19 | 11 -8.258771 -8.258768 1.000000 1.000000 20 | 12 -8.105444 -8.105443 1.000000 1.000000 21 | 13 -7.343303 -7.343299 1.000000 1.000000 22 | 14 -7.230433 -7.230425 1.000000 1.000000 23 | 15 -6.834155 -6.834160 1.000000 1.000000 24 | 16 -6.744996 -6.744968 1.000000 1.000000 25 | 17 -6.606346 -6.606319 1.000000 1.000000 26 | 18 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/Li2B18H28_3/INCAR: -------------------------------------------------------------------------------- 1 | ALGO = Fast 2 | EDIFF = 0.0024 3 | ENCUT = 520 4 | IBRION = 2 5 | ICHARG = 1 6 | ISIF = 3 7 | ISMEAR = 0 8 | ISPIN = 2 9 | LORBIT = 11 10 | LREAL = Auto 11 | LWAVE = False 12 | MAGMOM = 48*0.6 13 | NELM = 100 14 | NSW = 99 15 | PREC = Accurate 16 | SIGMA = 0.05 17 | -------------------------------------------------------------------------------- /Li2B18H28_3/KPOINTS: -------------------------------------------------------------------------------- 1 | pymatgen generated KPOINTS with grid density = 1154 / atom 2 | 0 3 | Monkhorst 4 | 4 4 2 5 | -------------------------------------------------------------------------------- /Li2B18H28_3/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.289317569996E+03 0.28932E+03 -0.34399E+04 5376 0.886E+02 3 | DAV: 2 -0.193892228536E+03 -0.48321E+03 -0.45613E+03 6644 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0.335E-01 103 | 18 F= -.22380278E+03 E0= -.22380278E+03 d E =-.274655E-01 mag= -0.0000 104 | N E dE d eps ncg rms rms(c) 105 | DAV: 1 -0.223820582084E+03 -0.18301E-01 -0.46160E+00 5376 0.555E+00 0.588E-01 106 | RMM: 2 -0.223820789111E+03 -0.20703E-03 -0.11111E-01 6023 0.887E-01 0.312E-01 107 | RMM: 3 -0.223819647832E+03 0.11413E-02 -0.17724E-02 5862 0.376E-01 108 | 19 F= -.22381965E+03 E0= -.22381965E+03 d E =-.443341E-01 mag= 0.0000 109 | N E dE d eps ncg rms rms(c) 110 | DAV: 1 -0.223839625134E+03 -0.18836E-01 -0.10454E+00 5560 0.245E+00 0.277E-01 111 | RMM: 2 -0.223839043502E+03 0.58163E-03 -0.23609E-02 5917 0.450E-01 112 | 20 F= -.22383904E+03 E0= -.22383904E+03 d E =-.193957E-01 mag= 0.0000 113 | N E dE d eps ncg rms rms(c) 114 | DAV: 1 -0.223893340927E+03 -0.53716E-01 -0.92905E+00 5376 0.728E+00 0.842E-01 115 | RMM: 2 -0.223892042129E+03 0.12988E-02 -0.19085E-01 6240 0.108E+00 0.423E-01 116 | RMM: 3 -0.223892053920E+03 -0.11791E-04 -0.36468E-02 6121 0.537E-01 0.989E-02 117 | RMM: 4 -0.223890824428E+03 0.12295E-02 -0.12105E-02 5211 0.432E-01 118 | 21 F= -.22389082E+03 E0= -.22389082E+03 d E =-.711766E-01 mag= 0.0000 119 | N E dE d eps ncg rms rms(c) 120 | DAV: 1 -0.223912316870E+03 -0.20263E-01 -0.36348E+01 5376 0.147E+01 0.175E+00 121 | RMM: 2 -0.223935681724E+03 -0.23365E-01 -0.10343E+00 6287 0.222E+00 0.843E-01 122 | RMM: 3 -0.223938164663E+03 -0.24829E-02 -0.21370E-01 6363 0.823E-01 0.190E-01 123 | RMM: 4 -0.223940042339E+03 -0.18777E-02 -0.33857E-02 5422 0.447E-01 0.113E-01 124 | RMM: 5 -0.223939491137E+03 0.55120E-03 -0.78916E-03 4867 0.330E-01 125 | 22 F= -.22393949E+03 E0= -.22393949E+03 d E =-.119843E+00 mag= -0.0000 126 | N E dE d eps ncg rms rms(c) 127 | DAV: 1 -0.223970015494E+03 -0.29973E-01 -0.18489E+00 5552 0.332E+00 0.331E-01 128 | RMM: 2 -0.223969385272E+03 0.63022E-03 -0.41719E-02 6178 0.604E-01 0.167E-01 129 | RMM: 3 -0.223970534751E+03 -0.11495E-02 -0.11204E-02 5235 0.390E-01 130 | 23 F= -.22397053E+03 E0= -.22397053E+03 d E =-.310436E-01 mag= 0.0000 131 | N E dE d eps ncg rms rms(c) 132 | DAV: 1 -0.224038778467E+03 -0.69393E-01 -0.16574E+01 5376 0.998E+00 0.104E+00 133 | RMM: 2 -0.224048824761E+03 -0.10046E-01 -0.38922E-01 6284 0.149E+00 0.510E-01 134 | RMM: 3 -0.224047546955E+03 0.12778E-02 -0.61303E-02 6373 0.551E-01 0.113E-01 135 | RMM: 4 -0.224047513405E+03 0.33550E-04 -0.98081E-03 4890 0.343E-01 136 | 24 F= -.22404751E+03 E0= -.22404751E+03 d E =-.108022E+00 mag= -0.0000 137 | N E dE d eps ncg rms rms(c) 138 | DAV: 1 -0.224012992398E+03 0.34555E-01 -0.63711E+01 5376 0.202E+01 0.227E+00 139 | RMM: 2 -0.224126134119E+03 -0.11314E+00 -0.24274E+00 6280 0.334E+00 0.105E+00 140 | RMM: 3 -0.224155043911E+03 -0.28910E-01 -0.58821E-01 6402 0.120E+00 0.285E-01 141 | RMM: 4 -0.224164665716E+03 -0.96218E-02 -0.11214E-01 5971 0.633E-01 0.204E-01 142 | RMM: 5 -0.224163694129E+03 0.97159E-03 -0.18175E-02 5187 0.402E-01 143 | 25 F= -.22416369E+03 E0= -.22416369E+03 d E =-.224203E+00 mag= -0.0000 144 | N E dE d eps ncg rms rms(c) 145 | DAV: 1 -0.222283945227E+03 0.18807E+01 -0.22127E+02 5376 0.405E+01 0.539E+00 146 | RMM: 2 -0.223539767658E+03 -0.12558E+01 -0.18753E+01 6123 0.809E+00 0.225E+00 147 | RMM: 3 -0.223946412127E+03 -0.40664E+00 -0.48645E+00 6186 0.270E+00 0.923E-01 148 | RMM: 4 -0.224164267046E+03 -0.21785E+00 -0.20424E+00 6151 0.171E+00 0.611E-01 149 | RMM: 5 -0.224220669401E+03 -0.56402E-01 -0.61237E-01 6149 0.112E+00 0.654E-01 150 | RMM: 6 -0.224239685252E+03 -0.19016E-01 -0.12653E-01 5014 0.535E-01 0.913E-01 151 | RMM: 7 -0.224210417195E+03 0.29268E-01 -0.21012E-02 5442 0.538E-01 0.305E-01 152 | RMM: 8 -0.224209028799E+03 0.13884E-02 -0.14066E-03 4049 0.142E-01 153 | 26 F= -.22420903E+03 E0= -.22420903E+03 d E =-.269538E+00 mag= 0.0000 154 | N E dE d eps ncg rms rms(c) 155 | DAV: 1 -0.224363426319E+03 -0.15301E+00 -0.55480E+00 5960 0.740E+00 0.802E-01 156 | RMM: 2 -0.224371444990E+03 -0.80187E-02 -0.23151E-01 5601 0.124E+00 0.485E-01 157 | RMM: 3 -0.224361329130E+03 0.10116E-01 -0.21849E-02 6118 0.349E-01 0.109E-01 158 | RMM: 4 -0.224360742571E+03 0.58656E-03 -0.13178E-03 3971 0.137E-01 159 | 27 F= -.22436074E+03 E0= -.22436074E+03 d E =-.151714E+00 mag= 0.0000 160 | N E dE d eps ncg rms rms(c) 161 | DAV: 1 -0.224362063849E+03 -0.73472E-03 -0.51801E-02 6592 0.726E-01 0.785E-02 162 | RMM: 2 -0.224362003389E+03 0.60460E-04 -0.25147E-03 3969 0.195E-01 163 | 28 F= -.22436200E+03 E0= -.22436200E+03 d E =-.152975E+00 mag= 0.0000 164 | N E dE d eps ncg rms rms(c) 165 | DAV: 1 -0.224437121407E+03 -0.75058E-01 -0.24551E+00 5492 0.500E+00 0.399E-01 166 | RMM: 2 -0.224439285758E+03 -0.21644E-02 -0.56045E-02 6064 0.664E-01 0.227E-01 167 | RMM: 3 -0.224438053170E+03 0.12326E-02 -0.63202E-03 4680 0.257E-01 168 | 29 F= -.22443805E+03 E0= -.22443805E+03 d E =-.760498E-01 mag= -0.0000 169 | N E dE d eps ncg rms rms(c) 170 | DAV: 1 -0.224468913570E+03 -0.29628E-01 -0.34910E+00 5440 0.596E+00 0.481E-01 171 | RMM: 2 -0.224472425491E+03 -0.35119E-02 -0.80720E-02 6066 0.795E-01 0.278E-01 172 | RMM: 3 -0.224470687386E+03 0.17381E-02 -0.93993E-03 5598 0.313E-01 173 | 30 F= -.22447069E+03 E0= -.22447069E+03 d E =-.108684E+00 mag= 0.0000 174 | N E dE d eps ncg rms rms(c) 175 | DAV: 1 -0.224513646985E+03 -0.41221E-01 -0.46537E+00 5376 0.646E+00 0.469E-01 176 | RMM: 2 -0.224520370799E+03 -0.67238E-02 -0.11305E-01 6252 0.942E-01 0.268E-01 177 | RMM: 3 -0.224518918002E+03 0.14528E-02 -0.11850E-02 5972 0.357E-01 178 | 31 F= -.22451892E+03 E0= -.22451892E+03 d E =-.482306E-01 mag= 0.0000 179 | N E dE d eps ncg rms rms(c) 180 | DAV: 1 -0.224520461373E+03 -0.90574E-04 -0.24771E-01 6184 0.151E+00 0.123E-01 181 | RMM: 2 -0.224520790666E+03 -0.32929E-03 -0.87284E-03 5376 0.353E-01 182 | 32 F= -.22452079E+03 E0= -.22452079E+03 d E =-.501033E-01 mag= 0.0000 183 | N E dE d eps ncg rms rms(c) 184 | DAV: 1 -0.224542938182E+03 -0.22477E-01 -0.26272E+00 5400 0.431E+00 0.317E-01 185 | RMM: 2 -0.224546128818E+03 -0.31906E-02 -0.52322E-02 6421 0.647E-01 0.172E-01 186 | RMM: 3 -0.224546130728E+03 -0.19094E-05 -0.88806E-03 5303 0.366E-01 187 | 33 F= -.22454613E+03 E0= -.22454613E+03 d E =-.253401E-01 mag= -0.0000 188 | N E dE d eps ncg rms rms(c) 189 | DAV: 1 -0.224552099156E+03 -0.59703E-02 -0.57787E+00 5392 0.641E+00 0.465E-01 190 | RMM: 2 -0.224559799342E+03 -0.77002E-02 -0.11608E-01 6467 0.902E-01 0.251E-01 191 | RMM: 3 -0.224560343620E+03 -0.54428E-03 -0.15719E-02 5751 0.423E-01 192 | 34 F= -.22456034E+03 E0= -.22456034E+03 d E =-.395530E-01 mag= 0.0000 193 | N E dE d eps ncg rms rms(c) 194 | DAV: 1 -0.224575340899E+03 -0.15542E-01 -0.14810E+00 5432 0.309E+00 0.207E-01 195 | RMM: 2 -0.224576786197E+03 -0.14453E-02 -0.30189E-02 6275 0.524E-01 0.114E-01 196 | RMM: 3 -0.224577396753E+03 -0.61056E-03 -0.78420E-03 5223 0.375E-01 197 | 35 F= -.22457740E+03 E0= -.22457740E+03 d E =-.170531E-01 mag= -0.0000 198 | N E dE d eps ncg rms rms(c) 199 | DAV: 1 -0.224591889933E+03 -0.15104E-01 -0.13125E+01 5376 0.918E+00 0.613E-01 200 | RMM: 2 -0.224613216369E+03 -0.21326E-01 -0.25762E-01 6572 0.117E+00 0.325E-01 201 | RMM: 3 -0.224616269661E+03 -0.30533E-02 -0.34681E-02 5994 0.468E-01 0.844E-02 202 | RMM: 4 -0.224616868556E+03 -0.59889E-03 -0.11151E-02 5480 0.389E-01 203 | 36 F= -.22461687E+03 E0= -.22461687E+03 d E =-.565249E-01 mag= 0.0000 204 | N E dE d eps ncg rms rms(c) 205 | DAV: 1 -0.224638277021E+03 -0.22007E-01 -0.83223E-01 5496 0.244E+00 0.192E-01 206 | RMM: 2 -0.224638662956E+03 -0.38594E-03 -0.19557E-02 5942 0.451E-01 207 | 37 F= -.22463866E+03 E0= -.22463866E+03 d E =-.217944E-01 mag= -0.0000 208 | N E dE d eps ncg rms rms(c) 209 | DAV: 1 -0.224660972909E+03 -0.22696E-01 -0.45724E+00 5376 0.568E+00 0.455E-01 210 | RMM: 2 -0.224666156791E+03 -0.51839E-02 -0.92971E-02 6360 0.836E-01 0.253E-01 211 | RMM: 3 -0.224666278620E+03 -0.12183E-03 -0.18275E-02 5591 0.480E-01 212 | 38 F= -.22466628E+03 E0= -.22466628E+03 d E =-.494101E-01 mag= 0.0000 213 | N E dE d eps ncg rms rms(c) 214 | DAV: 1 -0.224683901703E+03 -0.17745E-01 -0.11621E+00 5400 0.281E+00 0.193E-01 215 | RMM: 2 -0.224684686105E+03 -0.78440E-03 -0.27082E-02 6142 0.552E-01 0.108E-01 216 | RMM: 3 -0.224685515604E+03 -0.82950E-03 -0.98399E-03 5091 0.421E-01 217 | 39 F= -.22468552E+03 E0= -.22468552E+03 d E =-.192370E-01 mag= 0.0000 218 | N E dE d eps ncg rms rms(c) 219 | DAV: 1 -0.224701399604E+03 -0.16713E-01 -0.10325E+01 5376 0.832E+00 0.553E-01 220 | RMM: 2 -0.224717330361E+03 -0.15931E-01 -0.20206E-01 6520 0.107E+00 0.299E-01 221 | RMM: 3 -0.224719366301E+03 -0.20359E-02 -0.26973E-02 5893 0.422E-01 0.855E-02 222 | RMM: 4 -0.224720017119E+03 -0.65082E-03 -0.96232E-03 5238 0.381E-01 223 | 40 F= -.22472002E+03 E0= -.22472002E+03 d E =-.537385E-01 mag= -0.0000 224 | N E dE d eps ncg rms rms(c) 225 | DAV: 1 -0.224734974818E+03 -0.15609E-01 -0.58364E-01 5600 0.226E+00 0.164E-01 226 | RMM: 2 -0.224735187181E+03 -0.21236E-03 -0.18675E-02 6129 0.471E-01 227 | 41 F= -.22473519E+03 E0= -.22473519E+03 d E =-.151701E-01 mag= -0.0000 228 | N E dE d eps ncg rms rms(c) 229 | DAV: 1 -0.224741852967E+03 -0.68781E-02 -0.72610E-01 5416 0.251E+00 0.207E-01 230 | RMM: 2 -0.224742020018E+03 -0.16705E-03 -0.22560E-02 6209 0.527E-01 231 | 42 F= -.22474202E+03 E0= -.22474202E+03 d E =-.220029E-01 mag= 0.0000 232 | -------------------------------------------------------------------------------- /Li2B18H28_3/PCDAT: -------------------------------------------------------------------------------- 1 | 1 48 1 0 0.1074376E+02 0.1000000E-03 2 | CAR 3 | unknown system 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.5000000E-15 0.5882789E-09 0.8851340E-09 0.1010433E-08 12 | -------------------------------------------------------------------------------- /Li2B18H28_3/POSCAR: -------------------------------------------------------------------------------- 1 | Li2 B18 H28 2 | 1.0 3 | 5.831599 0.000000 0.774375 4 | 1.272480 8.751906 0.362161 5 | 0.000000 0.000000 10.104328 6 | Li B H 7 | 2 18 28 8 | direct 9 | 0.916318 0.728742 0.207807 Li 10 | 0.083682 0.271258 0.792193 Li 11 | 0.747922 0.864626 0.583537 B 12 | 0.252078 0.135374 0.416463 B 13 | 0.656592 0.000908 0.727523 B 14 | 0.343408 0.999092 0.272477 B 15 | 0.715179 0.884125 0.879160 B 16 | 0.284821 0.115875 0.120840 B 17 | 0.531270 0.727518 0.913687 B 18 | 0.468730 0.272482 0.086313 B 19 | 0.612361 0.615846 0.747300 B 20 | 0.387639 0.384154 0.252700 B 21 | 0.597251 0.701629 0.585688 B 22 | 0.402749 0.298371 0.414312 B 23 | 0.885160 0.853326 0.726365 B 24 | 0.114840 0.146674 0.273635 B 25 | 0.814245 0.693104 0.827625 B 26 | 0.185755 0.306896 0.172375 B 27 | 0.855477 0.679548 0.649645 B 28 | 0.144523 0.320452 0.350355 B 29 | 0.527544 0.850855 0.574294 H 30 | 0.472456 0.149145 0.425706 H 31 | 0.432481 0.690170 0.684173 H 32 | 0.567519 0.309830 0.315827 H 33 | 0.828489 0.910238 0.477007 H 34 | 0.171511 0.089762 0.522993 H 35 | 0.450774 0.002151 0.730772 H 36 | 0.549226 0.997849 0.269228 H 37 | 0.713931 0.126714 0.711258 H 38 | 0.286069 0.873286 0.288742 H 39 | 0.494343 0.884037 0.914980 H 40 | 0.505657 0.115963 0.085020 H 41 | 0.798835 0.929725 0.969578 H 42 | 0.201165 0.070275 0.030422 H 43 | 0.339801 0.739116 0.878181 H 44 | 0.660199 0.260884 0.121819 H 45 | 0.530191 0.667588 0.022993 H 46 | 0.469809 0.332412 0.977007 H 47 | 0.573201 0.486601 0.760972 H 48 | 0.426799 0.513399 0.239028 H 49 | 0.979828 0.403048 0.402169 H 50 | 0.020172 0.596952 0.597831 H 51 | 0.050326 0.389558 0.112923 H 52 | 0.949674 0.610442 0.887077 H 53 | 0.925942 0.107967 0.282588 H 54 | 0.074058 0.892033 0.717412 H 55 | 0.445039 0.361822 0.508211 H 56 | 0.554961 0.638178 0.491789 H 57 | -------------------------------------------------------------------------------- /Li2B18H28_3/XDATCAR: -------------------------------------------------------------------------------- 1 | unknown system 2 | 1 3 | 5.818749 0.003614 0.768180 4 | 1.275258 8.728877 0.358078 5 | -0.007497 -0.002616 10.079958 6 | Li B H 7 | 2 18 28 8 | Direct configuration= 1 9 | 0.91631800 0.72874200 0.20780700 10 | 0.08368200 0.27125800 0.79219300 11 | 0.74792200 0.86462600 0.58353700 12 | 0.25207800 0.13537400 0.41646300 13 | 0.65659200 0.00090800 0.72752300 14 | 0.34340800 0.99909200 0.27247700 15 | 0.71517900 0.88412500 0.87916000 16 | 0.28482100 0.11587500 0.12084000 17 | 0.53127000 0.72751800 0.91368700 18 | 0.46873000 0.27248200 0.08631300 19 | 0.61236100 0.61584600 0.74730000 20 | 0.38763900 0.38415400 0.25270000 21 | 0.59725100 0.70162900 0.58568800 22 | 0.40274900 0.29837100 0.41431200 23 | 0.88516000 0.85332600 0.72636500 24 | 0.11484000 0.14667400 0.27363500 25 | 0.81424500 0.69310400 0.82762500 26 | 0.18575500 0.30689600 0.17237500 27 | 0.85547700 0.67954800 0.64964500 28 | 0.14452300 0.32045200 0.35035500 29 | 0.52754400 0.85085500 0.57429400 30 | 0.47245600 0.14914500 0.42570600 31 | 0.43248100 0.69017000 0.68417300 32 | 0.56751900 0.30983000 0.31582700 33 | 0.82848900 0.91023800 0.47700700 34 | 0.17151100 0.08976200 0.52299300 35 | 0.45077400 0.00215100 0.73077200 36 | 0.54922600 0.99784900 0.26922800 37 | 0.71393100 0.12671400 0.71125800 38 | 0.28606900 0.87328600 0.28874200 39 | 0.49434300 0.88403700 0.91498000 40 | 0.50565700 0.11596300 0.08502000 41 | 0.79883500 0.92972500 0.96957800 42 | 0.20116500 0.07027500 0.03042200 43 | 0.33980100 0.73911600 0.87818100 44 | 0.66019900 0.26088400 0.12181900 45 | 0.53019100 0.66758800 0.02299300 46 | 0.46980900 0.33241200 0.97700700 47 | 0.57320100 0.48660100 0.76097200 48 | 0.42679900 0.51339900 0.23902800 49 | 0.97982800 0.40304800 0.40216900 50 | 0.02017200 0.59695200 0.59783100 51 | 0.05032600 0.38955800 0.11292300 52 | 0.94967400 0.61044200 0.88707700 53 | 0.92594200 0.10796700 0.28258800 54 | 0.07405800 0.89203300 0.71741200 55 | 0.44503900 0.36182200 0.50821100 56 | 0.55496100 0.63817800 0.49178900 57 | unknown system 58 | 1 59 | 5.797730 0.009526 0.758048 60 | 1.279802 8.691209 0.351398 61 | -0.019761 -0.006895 10.040096 62 | Li B H 63 | 2 18 28 64 | Direct configuration= 2 65 | 0.91639960 0.72977378 0.20783180 66 | 0.08360040 0.27022622 0.79216820 67 | 0.74782656 0.86450711 0.58352637 68 | 0.25217344 0.13549289 0.41647363 69 | 0.65704555 0.00096568 0.72774376 70 | 0.34295445 0.99903432 0.27225624 71 | 0.71515689 0.88386183 0.87927555 72 | 0.28484311 0.11613817 0.12072445 73 | 0.53129587 0.72747471 0.91373502 74 | 0.46870413 0.27252529 0.08626498 75 | 0.61245310 0.61578306 0.74731144 76 | 0.38754690 0.38421694 0.25268856 77 | 0.59726662 0.70157723 0.58579899 78 | 0.40273338 0.29842277 0.41420101 79 | 0.88566659 0.85302394 0.72646487 80 | 0.11433341 0.14697606 0.27353513 81 | 0.81423724 0.69297198 0.82751920 82 | 0.18576276 0.30702802 0.17248080 83 | 0.85538623 0.67953624 0.64969655 84 | 0.14461377 0.32046376 0.35030345 85 | 0.52749826 0.85086040 0.57430858 86 | 0.47250174 0.14913960 0.42569142 87 | 0.43252507 0.69011743 0.68417006 88 | 0.56747493 0.30988257 0.31582994 89 | 0.82853800 0.91017181 0.47657010 90 | 0.17146200 0.08982819 0.52342990 91 | 0.44940291 0.00285682 0.73087122 92 | 0.55059709 0.99714318 0.26912878 93 | 0.71545414 0.12763757 0.71137247 94 | 0.28454586 0.87236243 0.28862753 95 | 0.49434103 0.88395353 0.91492608 96 | 0.50565897 0.11604647 0.08507392 97 | 0.79911557 0.92957307 0.97022811 98 | 0.20088443 0.07042693 0.02977189 99 | 0.33983464 0.73900877 0.87817279 100 | 0.66016536 0.26099123 0.12182721 101 | 0.53044931 0.66761994 0.02319940 102 | 0.46955069 0.33238006 0.97680060 103 | 0.57336243 0.48638882 0.76101080 104 | 0.42663757 0.51361118 0.23898920 105 | 0.97969094 0.40311849 0.40213944 106 | 0.02030906 0.59688151 0.59786056 107 | 0.04977135 0.39000450 0.11278151 108 | 0.95022865 0.60999550 0.88721849 109 | 0.92605920 0.10793161 0.28253553 110 | 0.07394080 0.89206839 0.71746447 111 | 0.44505007 0.36180864 0.50834349 112 | 0.55494993 0.63819136 0.49165651 113 | unknown system 114 | 1 115 | 5.793429 0.010865 0.755791 116 | 1.280924 8.683116 0.349951 117 | -0.022562 -0.007812 10.031740 118 | Li B H 119 | 2 18 28 120 | Direct configuration= 3 121 | 0.91653165 0.73146589 0.20787317 122 | 0.08346835 0.26853411 0.79212683 123 | 0.74767028 0.86431219 0.58350878 124 | 0.25232972 0.13568781 0.41649122 125 | 0.65778947 0.00106007 0.72810607 126 | 0.34221053 0.99893993 0.27189393 127 | 0.71512134 0.88343030 0.87946481 128 | 0.28487866 0.11656970 0.12053519 129 | 0.53133847 0.72740371 0.91381375 130 | 0.46866153 0.27259629 0.08618625 131 | 0.61260422 0.61567978 0.74733022 132 | 0.38739578 0.38432022 0.25266978 133 | 0.59729255 0.70149237 0.58598093 134 | 0.40270745 0.29850763 0.41401907 135 | 0.88649786 0.85252827 0.72662878 136 | 0.11350214 0.14747173 0.27337122 137 | 0.81422453 0.69275542 0.82734566 138 | 0.18577547 0.30724458 0.17265434 139 | 0.85523754 0.67951705 0.64978098 140 | 0.14476246 0.32048295 0.35021902 141 | 0.52742329 0.85086929 0.57433244 142 | 0.47257671 0.14913071 0.42566756 143 | 0.43259741 0.69003117 0.68416524 144 | 0.56740259 0.30996883 0.31583476 145 | 0.82861758 0.91006301 0.47585380 146 | 0.17138242 0.08993699 0.52414620 147 | 0.44715403 0.00401535 0.73103332 148 | 0.55284597 0.99598465 0.26896668 149 | 0.71794992 0.12915127 0.71156186 150 | 0.28205008 0.87084873 0.28843814 151 | 0.49433785 0.88381663 0.91483762 152 | 0.50566215 0.11618337 0.08516238 153 | 0.79957712 0.92932404 0.97129407 154 | 0.20042288 0.07067596 0.02870593 155 | 0.33988996 0.73883289 0.87815929 156 | 0.66011004 0.26116711 0.12184071 157 | 0.53087315 0.66767226 0.02353799 158 | 0.46912685 0.33232774 0.97646201 159 | 0.57362753 0.48604075 0.76107440 160 | 0.42637247 0.51395925 0.23892560 161 | 0.97946606 0.40323417 0.40209092 162 | 0.02053394 0.59676583 0.59790908 163 | 0.04886097 0.39073708 0.11254941 164 | 0.95113903 0.60926292 0.88745059 165 | 0.92625130 0.10787347 0.28244958 166 | 0.07374870 0.89212653 0.71755042 167 | 0.44506852 0.36178679 0.50856071 168 | 0.55493148 0.63821321 0.49143929 169 | unknown system 170 | 1 171 | 5.780528 0.014880 0.749019 172 | 1.284292 8.658837 0.345611 173 | -0.030967 -0.010564 10.006671 174 | Li B H 175 | 2 18 28 176 | Direct configuration= 4 177 | 0.91657034 0.73196793 0.20788705 178 | 0.08342966 0.26803207 0.79211295 179 | 0.74772411 0.86438194 0.58338886 180 | 0.25227589 0.13561806 0.41661114 181 | 0.65763774 0.00142572 0.72816806 182 | 0.34236226 0.99857428 0.27183194 183 | 0.71526522 0.88344118 0.87964722 184 | 0.28473478 0.11655882 0.12035278 185 | 0.53143917 0.72734695 0.91386900 186 | 0.46856083 0.27265305 0.08613100 187 | 0.61257092 0.61557808 0.74736005 188 | 0.38742908 0.38442192 0.25263995 189 | 0.59719661 0.70143915 0.58592060 190 | 0.40280339 0.29856085 0.41407940 191 | 0.88657623 0.85240515 0.72668897 192 | 0.11342377 0.14759485 0.27331103 193 | 0.81449521 0.69255754 0.82744594 194 | 0.18550479 0.30744246 0.17255406 195 | 0.85540932 0.67939835 0.64976940 196 | 0.14459068 0.32060165 0.35023060 197 | 0.52727537 0.85093835 0.57432696 198 | 0.47272463 0.14906165 0.42567304 199 | 0.43249746 0.69002807 0.68417177 200 | 0.56750254 0.30997193 0.31582823 201 | 0.82858789 0.91000208 0.47571545 202 | 0.17141211 0.08999792 0.52428455 203 | 0.44690087 0.00437349 0.73106933 204 | 0.55309913 0.99562651 0.26893067 205 | 0.71853775 0.12936568 0.71165696 206 | 0.28146225 0.87063432 0.28834304 207 | 0.49421128 0.88383596 0.91483498 208 | 0.50578872 0.11616404 0.08516502 209 | 0.79966622 0.92922278 0.97155007 210 | 0.20033378 0.07077722 0.02844993 211 | 0.33973923 0.73879365 0.87812843 212 | 0.66026077 0.26120635 0.12187157 213 | 0.53100531 0.66766002 0.02367387 214 | 0.46899469 0.33233998 0.97632613 215 | 0.57369873 0.48587727 0.76109163 216 | 0.42630127 0.51412273 0.23890837 217 | 0.97930761 0.40333003 0.40210547 218 | 0.02069239 0.59666997 0.59789453 219 | 0.04863033 0.39093694 0.11249696 220 | 0.95136967 0.60906306 0.88750304 221 | 0.92604162 0.10782717 0.28242354 222 | 0.07395838 0.89217283 0.71757646 223 | 0.44510151 0.36181606 0.50866711 224 | 0.55489849 0.63818394 0.49133289 225 | unknown system 226 | 1 227 | 5.754726 0.022909 0.735477 228 | 1.291028 8.610280 0.336929 229 | -0.047776 -0.016067 9.956533 230 | Li B H 231 | 2 18 28 232 | Direct configuration= 5 233 | 0.91668591 0.73347544 0.20792897 234 | 0.08331409 0.26652456 0.79207103 235 | 0.74788548 0.86459133 0.58302888 236 | 0.25211452 0.13540867 0.41697112 237 | 0.65718186 0.00252379 0.72835426 238 | 0.34281814 0.99747621 0.27164574 239 | 0.71569746 0.88347385 0.88019496 240 | 0.28430254 0.11652615 0.11980504 241 | 0.53174168 0.72717646 0.91403490 242 | 0.46825832 0.27282354 0.08596510 243 | 0.61247109 0.61527274 0.74744955 244 | 0.38752891 0.38472726 0.25255045 245 | 0.59690853 0.70127936 0.58573941 246 | 0.40309147 0.29872064 0.41426059 247 | 0.88681176 0.85203543 0.72686965 248 | 0.11318824 0.14796457 0.27313035 249 | 0.81530827 0.69196326 0.82774707 250 | 0.18469173 0.30803674 0.17225293 251 | 0.85592517 0.67904182 0.64973466 252 | 0.14407483 0.32095818 0.35026534 253 | 0.52683118 0.85114576 0.57431045 254 | 0.47316882 0.14885424 0.42568955 255 | 0.43219740 0.69001880 0.68419133 256 | 0.56780260 0.30998120 0.31580867 257 | 0.82849862 0.90981908 0.47530004 258 | 0.17150138 0.09018092 0.52469996 259 | 0.44614041 0.00544902 0.73117745 260 | 0.55385959 0.99455098 0.26882255 261 | 0.72030248 0.13000929 0.71194290 262 | 0.27969752 0.86999071 0.28805710 263 | 0.49383127 0.88389409 0.91482698 264 | 0.50616873 0.11610591 0.08517302 265 | 0.79993421 0.92891877 0.97231870 266 | 0.20006579 0.07108123 0.02768130 267 | 0.33928671 0.73867588 0.87803567 268 | 0.66071329 0.26132412 0.12196433 269 | 0.53140229 0.66762324 0.02408187 270 | 0.46859771 0.33237676 0.97591813 271 | 0.57391272 0.48538635 0.76114332 272 | 0.42608728 0.51461365 0.23885668 273 | 0.97883180 0.40361795 0.40214914 274 | 0.02116820 0.59638205 0.59785086 275 | 0.04793756 0.39153718 0.11233948 276 | 0.95206244 0.60846282 0.88766052 277 | 0.92541211 0.10768824 0.28234521 278 | 0.07458789 0.89231176 0.71765479 279 | 0.44520068 0.36190394 0.50898659 280 | 0.55479932 0.63809606 0.49101341 281 | unknown system 282 | 1 283 | 5.756973 0.023501 0.736424 284 | 1.292246 8.615252 0.338546 285 | -0.047134 -0.014606 9.964123 286 | Li B H 287 | 2 18 28 288 | Direct configuration= 6 289 | 0.91691409 0.73649885 0.20801441 290 | 0.08308591 0.26350115 0.79198559 291 | 0.74820747 0.86501090 0.58230753 292 | 0.25179253 0.13498910 0.41769247 293 | 0.65626584 0.00472664 0.72872801 294 | 0.34373416 0.99527336 0.27127199 295 | 0.71656542 0.88353932 0.88129355 296 | 0.28343458 0.11646068 0.11870645 297 | 0.53234898 0.72683436 0.91436768 298 | 0.46765102 0.27316564 0.08563232 299 | 0.61227195 0.61466048 0.74762863 300 | 0.38772805 0.38533952 0.25237137 301 | 0.59633092 0.70095905 0.58537572 302 | 0.40366908 0.29904095 0.41462428 303 | 0.88728533 0.85129380 0.72723180 304 | 0.11271467 0.14870620 0.27276820 305 | 0.81694048 0.69077079 0.82835112 306 | 0.18305952 0.30922921 0.17164888 307 | 0.85696007 0.67832627 0.64966524 308 | 0.14303993 0.32167373 0.35033476 309 | 0.52594018 0.85156216 0.57427707 310 | 0.47405982 0.14843784 0.42572293 311 | 0.43159596 0.69000051 0.68423024 312 | 0.56840404 0.30999949 0.31576976 313 | 0.82831894 0.90945188 0.47446699 314 | 0.17168106 0.09054812 0.52553301 315 | 0.44461365 0.00760692 0.73139433 316 | 0.55538635 0.99239308 0.26860567 317 | 0.72383944 0.13129863 0.71251851 318 | 0.27616056 0.86870137 0.28748149 319 | 0.49306931 0.88401101 0.91481060 320 | 0.50693069 0.11598899 0.08518940 321 | 0.80047431 0.92830928 0.97385964 322 | 0.19952569 0.07169072 0.02614036 323 | 0.33837956 0.73844004 0.87784915 324 | 0.66162044 0.26155996 0.12215085 325 | 0.53219935 0.66754938 0.02490019 326 | 0.46780065 0.33245062 0.97509981 327 | 0.57434302 0.48440157 0.76124676 328 | 0.42565698 0.51559843 0.23875324 329 | 0.97787738 0.40419589 0.40223644 330 | 0.02212262 0.59580411 0.59776356 331 | 0.04654689 0.39274158 0.11202354 332 | 0.95345311 0.60725842 0.88797646 333 | 0.92415025 0.10741012 0.28218741 334 | 0.07584975 0.89258988 0.71781259 335 | 0.44540015 0.36208031 0.50962726 336 | 0.55459985 0.63791969 0.49037274 337 | unknown system 338 | 1 339 | 5.760862 0.024523 0.738061 340 | 1.294352 8.623854 0.341344 341 | -0.046024 -0.012079 9.977255 342 | Li B H 343 | 2 18 28 344 | Direct configuration= 7 345 | 0.91691932 0.73689786 0.20803340 346 | 0.08308068 0.26310214 0.79196660 347 | 0.74804832 0.86509798 0.58253641 348 | 0.25195168 0.13490202 0.41746359 349 | 0.65635156 0.00492148 0.72874862 350 | 0.34364844 0.99507852 0.27125138 351 | 0.71654920 0.88373980 0.88123608 352 | 0.28345080 0.11626020 0.11876392 353 | 0.53221812 0.72673712 0.91447155 354 | 0.46778188 0.27326288 0.08552845 355 | 0.61232732 0.61450827 0.74767161 356 | 0.38767268 0.38549173 0.25232839 357 | 0.59631964 0.70103689 0.58528960 358 | 0.40368036 0.29896311 0.41471040 359 | 0.88730221 0.85193375 0.72729995 360 | 0.11269779 0.14806625 0.27270005 361 | 0.81698282 0.69087965 0.82844022 362 | 0.18301718 0.30912035 0.17155978 363 | 0.85681809 0.67818475 0.64966761 364 | 0.14318191 0.32181525 0.35033239 365 | 0.52549360 0.85185148 0.57420891 366 | 0.47450640 0.14814852 0.42579109 367 | 0.43109095 0.69008229 0.68418372 368 | 0.56890905 0.30991771 0.31581628 369 | 0.82844684 0.90951845 0.47418780 370 | 0.17155316 0.09048155 0.52581220 371 | 0.44503222 0.00809004 0.73139168 372 | 0.55496778 0.99190996 0.26860832 373 | 0.72375214 0.13116618 0.71266470 374 | 0.27624786 0.86883382 0.28733530 375 | 0.49286438 0.88422147 0.91486282 376 | 0.50713562 0.11577853 0.08513718 377 | 0.80074357 0.92838089 0.97426602 378 | 0.19925643 0.07161911 0.02573398 379 | 0.33823593 0.73839712 0.87784492 380 | 0.66176407 0.26160288 0.12215508 381 | 0.53226767 0.66740935 0.02516094 382 | 0.46773233 0.33259065 0.97483906 383 | 0.57428064 0.48391009 0.76125393 384 | 0.42571936 0.51608991 0.23874607 385 | 0.97691429 0.40476668 0.40251971 386 | 0.02308571 0.59523332 0.59748029 387 | 0.04571885 0.39329554 0.11168467 388 | 0.95428115 0.60670446 0.88831533 389 | 0.92375060 0.10742723 0.28211355 390 | 0.07624940 0.89257277 0.71788645 391 | 0.44570397 0.36240285 0.51010340 392 | 0.55429603 0.63759715 0.48989660 393 | unknown system 394 | 1 395 | 5.758765 0.026094 0.737371 396 | 1.296020 8.621914 0.342744 397 | -0.047063 -0.010263 9.976077 398 | Li B H 399 | 2 18 28 400 | Direct configuration= 8 401 | 0.91692830 0.73758777 0.20806614 402 | 0.08307170 0.26241223 0.79193386 403 | 0.74777306 0.86524849 0.58293209 404 | 0.25222694 0.13475151 0.41706791 405 | 0.65649976 0.00525836 0.72878419 406 | 0.34350024 0.99474164 0.27121581 407 | 0.71652114 0.88408646 0.88113669 408 | 0.28347886 0.11591354 0.11886331 409 | 0.53199182 0.72656899 0.91465116 410 | 0.46800818 0.27343101 0.08534884 411 | 0.61242310 0.61424507 0.74774595 412 | 0.38757690 0.38575493 0.25225405 413 | 0.59630012 0.70117152 0.58514070 414 | 0.40369988 0.29882848 0.41485930 415 | 0.88733129 0.85304020 0.72741760 416 | 0.11266871 0.14695980 0.27258240 417 | 0.81705603 0.69106784 0.82859421 418 | 0.18294397 0.30893216 0.17140579 419 | 0.85657258 0.67794008 0.64967176 420 | 0.14342742 0.32205992 0.35032824 421 | 0.52472125 0.85235179 0.57409105 422 | 0.47527875 0.14764821 0.42590895 423 | 0.43021760 0.69022375 0.68410335 424 | 0.56978240 0.30977625 0.31589665 425 | 0.82866805 0.90963362 0.47370513 426 | 0.17133195 0.09036638 0.52629487 427 | 0.44575602 0.00892532 0.73138694 428 | 0.55424398 0.99107468 0.26861306 429 | 0.72360117 0.13093714 0.71291747 430 | 0.27639883 0.86906286 0.28708253 431 | 0.49250993 0.88458536 0.91495308 432 | 0.50749007 0.11541464 0.08504692 433 | 0.80120917 0.92850457 0.97496848 434 | 0.19879083 0.07149543 0.02503152 435 | 0.33798755 0.73832292 0.87783765 436 | 0.66201245 0.26167708 0.12216235 437 | 0.53238580 0.66716715 0.02561172 438 | 0.46761420 0.33283285 0.97438828 439 | 0.57417284 0.48306031 0.76126645 440 | 0.42582716 0.51693969 0.23873355 441 | 0.97524863 0.40575364 0.40300937 442 | 0.02475137 0.59424636 0.59699063 443 | 0.04428682 0.39425354 0.11109881 444 | 0.95571318 0.60574646 0.88890119 445 | 0.92305946 0.10745688 0.28198591 446 | 0.07694054 0.89254312 0.71801409 447 | 0.44622926 0.36296036 0.51092641 448 | 0.55377074 0.63703964 0.48907359 449 | unknown system 450 | 1 451 | 5.757028 0.027394 0.736799 452 | 1.297401 8.620307 0.343903 453 | -0.047923 -0.008759 9.975101 454 | Li B H 455 | 2 18 28 456 | Direct configuration= 9 457 | 0.91694544 0.73846853 0.20810059 458 | 0.08305456 0.26153147 0.79189941 459 | 0.74780752 0.86561154 0.58264226 460 | 0.25219248 0.13438846 0.41735774 461 | 0.65672593 0.00553450 0.72887299 462 | 0.34327407 0.99446550 0.27112701 463 | 0.71666125 0.88451046 0.88163881 464 | 0.28333875 0.11548954 0.11836119 465 | 0.53175664 0.72642697 0.91496183 466 | 0.46824336 0.27357303 0.08503817 467 | 0.61232657 0.61369298 0.74778074 468 | 0.38767343 0.38630702 0.25221926 469 | 0.59563309 0.70093319 0.58456908 470 | 0.40436691 0.29906681 0.41543092 471 | 0.88733893 0.85351952 0.72751168 472 | 0.11266107 0.14648048 0.27248832 473 | 0.81800543 0.69072021 0.82903808 474 | 0.18199457 0.30927979 0.17096192 475 | 0.85766602 0.67738565 0.64945991 476 | 0.14233398 0.32261435 0.35054009 477 | 0.52414300 0.85277317 0.57399376 478 | 0.47585700 0.14722683 0.42600624 479 | 0.42967434 0.69027462 0.68395261 480 | 0.57032566 0.30972538 0.31604739 481 | 0.82847383 0.90953927 0.47378039 482 | 0.17152617 0.09046073 0.52621961 483 | 0.44630035 0.00989208 0.73139065 484 | 0.55369965 0.99010792 0.26860935 485 | 0.72361289 0.13096415 0.71316950 486 | 0.27638711 0.86903585 0.28683050 487 | 0.49234925 0.88487766 0.91502862 488 | 0.50765075 0.11512234 0.08497138 489 | 0.80130804 0.92843209 0.97529331 490 | 0.19869196 0.07156791 0.02470669 491 | 0.33788871 0.73822004 0.87789852 492 | 0.66211129 0.26177996 0.12210148 493 | 0.53249763 0.66704552 0.02587330 494 | 0.46750237 0.33295448 0.97412670 495 | 0.57422060 0.48260354 0.76123971 496 | 0.42577940 0.51739646 0.23876029 497 | 0.97472616 0.40617760 0.40313544 498 | 0.02527384 0.59382240 0.59686456 499 | 0.04369386 0.39466872 0.11088732 500 | 0.95630614 0.60533128 0.88911268 501 | 0.92230968 0.10743508 0.28184233 502 | 0.07769032 0.89256492 0.71815767 503 | 0.44649564 0.36307545 0.51117692 504 | 0.55350436 0.63692455 0.48882308 505 | unknown system 506 | 1 507 | 5.748030 0.029318 0.733256 508 | 1.298098 8.607306 0.343954 509 | -0.052196 -0.007487 9.961036 510 | Li B H 511 | 2 18 28 512 | Direct configuration= 10 513 | 0.91695939 0.73919818 0.20812904 514 | 0.08304061 0.26080182 0.79187096 515 | 0.74783592 0.86591235 0.58240214 516 | 0.25216408 0.13408765 0.41759786 517 | 0.65691327 0.00576321 0.72894652 518 | 0.34308673 0.99423679 0.27105348 519 | 0.71677732 0.88486162 0.88205471 520 | 0.28322268 0.11513838 0.11794529 521 | 0.53156187 0.72630930 0.91521918 522 | 0.46843813 0.27369070 0.08478082 523 | 0.61224675 0.61323561 0.74780961 524 | 0.38775325 0.38676439 0.25219039 525 | 0.59508035 0.70073595 0.58409558 526 | 0.40491965 0.29926405 0.41590442 527 | 0.88734515 0.85391660 0.72758956 528 | 0.11265485 0.14608340 0.27241044 529 | 0.81879228 0.69043199 0.82940583 530 | 0.18120772 0.30956801 0.17059417 531 | 0.85857216 0.67692620 0.64928453 532 | 0.14142784 0.32307380 0.35071547 533 | 0.52366373 0.85312236 0.57391311 534 | 0.47633627 0.14687764 0.42608689 535 | 0.42922416 0.69031686 0.68382772 536 | 0.57077584 0.30968314 0.31617228 537 | 0.82831294 0.90946111 0.47384273 538 | 0.17168706 0.09053889 0.52615727 539 | 0.44675111 0.01069290 0.73139364 540 | 0.55324889 0.98930710 0.26860636 541 | 0.72362265 0.13098648 0.71337827 542 | 0.27637735 0.86901352 0.28662173 543 | 0.49221605 0.88511982 0.91509115 544 | 0.50778395 0.11488018 0.08490885 545 | 0.80139005 0.92837197 0.97556239 546 | 0.19860995 0.07162803 0.02443761 547 | 0.33780685 0.73813481 0.87794896 548 | 0.66219315 0.26186519 0.12205104 549 | 0.53259038 0.66694470 0.02609000 550 | 0.46740962 0.33305530 0.97391000 551 | 0.57426029 0.48222512 0.76121762 552 | 0.42573971 0.51777488 0.23878238 553 | 0.97429314 0.40652888 0.40323981 554 | 0.02570686 0.59347112 0.59676019 555 | 0.04320237 0.39501280 0.11071208 556 | 0.95679763 0.60498720 0.88928792 557 | 0.92168840 0.10741715 0.28172338 558 | 0.07831160 0.89258285 0.71827662 559 | 0.44671637 0.36317070 0.51138443 560 | 0.55328363 0.63682930 0.48861557 561 | unknown system 562 | 1 563 | 5.721037 0.035091 0.722627 564 | 1.300189 8.568304 0.344107 565 | -0.065015 -0.003670 9.918841 566 | Li B H 567 | 2 18 28 568 | Direct configuration= 11 569 | 0.91699566 0.74046042 0.20817190 570 | 0.08300434 0.25953958 0.79182810 571 | 0.74770370 0.86586855 0.58232905 572 | 0.25229630 0.13413145 0.41767095 573 | 0.65738404 0.00601334 0.72911767 574 | 0.34261596 0.99398666 0.27088233 575 | 0.71689457 0.88489015 0.88248179 576 | 0.28310543 0.11510985 0.11751821 577 | 0.53173871 0.72621212 0.91545520 578 | 0.46826129 0.27378788 0.08454480 579 | 0.61262321 0.61292649 0.74769058 580 | 0.38737679 0.38707351 0.25230942 581 | 0.59488532 0.70064896 0.58401454 582 | 0.40511468 0.29935104 0.41598546 583 | 0.88772392 0.85368079 0.72768941 584 | 0.11227608 0.14631921 0.27231059 585 | 0.81935757 0.69017637 0.82959958 586 | 0.18064243 0.30982363 0.17040042 587 | 0.85880598 0.67681832 0.64924222 588 | 0.14119402 0.32318168 0.35075778 589 | 0.52325216 0.85343484 0.57379801 590 | 0.47674784 0.14656516 0.42620199 591 | 0.42889043 0.69025941 0.68357192 592 | 0.57110957 0.30974059 0.31642808 593 | 0.82815111 0.90946387 0.47381296 594 | 0.17184889 0.09053613 0.52618704 595 | 0.44693950 0.01195587 0.73141668 596 | 0.55306050 0.98804413 0.26858332 597 | 0.72391108 0.13139706 0.71366360 598 | 0.27608892 0.86860294 0.28633640 599 | 0.49223573 0.88535831 0.91519173 600 | 0.50776427 0.11464169 0.08480827 601 | 0.80152205 0.92833465 0.97602994 602 | 0.19847795 0.07166535 0.02397006 603 | 0.33770851 0.73799122 0.87807485 604 | 0.66229149 0.26200878 0.12192515 605 | 0.53267241 0.66683234 0.02640817 606 | 0.46732759 0.33316766 0.97359183 607 | 0.57431862 0.48169890 0.76118914 608 | 0.42568138 0.51830110 0.23881086 609 | 0.97369684 0.40699962 0.40337201 610 | 0.02630316 0.59300038 0.59662799 611 | 0.04253754 0.39543000 0.11046492 612 | 0.95746246 0.60457000 0.88953508 613 | 0.92100395 0.10736217 0.28152457 614 | 0.07899605 0.89263783 0.71847543 615 | 0.44711430 0.36327639 0.51175456 616 | 0.55288570 0.63672361 0.48824544 617 | unknown system 618 | 1 619 | 5.667050 0.046636 0.701369 620 | 1.304372 8.490300 0.344412 621 | -0.090653 0.003965 9.834451 622 | Li B H 623 | 2 18 28 624 | Direct configuration= 12 625 | 0.91710298 0.74425280 0.20830062 626 | 0.08289702 0.25574720 0.79169938 627 | 0.74730628 0.86573705 0.58210938 628 | 0.25269372 0.13426295 0.41789062 629 | 0.65879870 0.00676446 0.72963212 630 | 0.34120130 0.99323554 0.27036788 631 | 0.71724788 0.88497563 0.88376486 632 | 0.28275212 0.11502437 0.11623514 633 | 0.53227081 0.72591989 0.91616437 634 | 0.46772919 0.27408011 0.08383563 635 | 0.61375459 0.61199752 0.74733333 636 | 0.38624541 0.38800248 0.25266667 637 | 0.59429919 0.70038777 0.58377096 638 | 0.40570081 0.29961223 0.41622904 639 | 0.88886265 0.85297198 0.72798964 640 | 0.11113735 0.14702802 0.27201036 641 | 0.82105698 0.68940789 0.83018206 642 | 0.17894302 0.31059211 0.16981794 643 | 0.85950865 0.67649404 0.64911528 644 | 0.14049135 0.32350596 0.35088472 645 | 0.52201475 0.85437403 0.57345193 646 | 0.47798525 0.14562597 0.42654807 647 | 0.42788711 0.69008711 0.68280323 648 | 0.57211289 0.30991289 0.31719677 649 | 0.82766477 0.90947230 0.47372340 650 | 0.17233523 0.09052770 0.52627660 651 | 0.44750386 0.01575038 0.73148596 652 | 0.55249614 0.98424962 0.26851404 653 | 0.72477788 0.13263034 0.71452096 654 | 0.27522212 0.86736966 0.28547904 655 | 0.49229478 0.88607480 0.91549385 656 | 0.50770522 0.11392520 0.08450615 657 | 0.80191983 0.92822221 0.97743459 658 | 0.19808017 0.07177779 0.02256541 659 | 0.33741351 0.73755980 0.87845300 660 | 0.66258649 0.26244020 0.12154700 661 | 0.53291980 0.66649456 0.02736404 662 | 0.46708020 0.33350544 0.97263596 663 | 0.57449456 0.48011781 0.76110370 664 | 0.42550544 0.51988219 0.23889630 665 | 0.97190468 0.40841432 0.40376867 666 | 0.02809532 0.59158568 0.59623133 667 | 0.04053865 0.39668405 0.10972194 668 | 0.95946135 0.60331595 0.89027806 669 | 0.91894686 0.10719754 0.28092685 670 | 0.08105314 0.89280246 0.71907315 671 | 0.44831073 0.36359350 0.51286671 672 | 0.55168927 0.63640650 0.48713329 673 | unknown system 674 | 1 675 | 5.668655 0.050789 0.697755 676 | 1.312295 8.485018 0.332238 677 | -0.096082 -0.009141 9.828327 678 | Li B H 679 | 2 18 28 680 | Direct configuration= 13 681 | 0.91730865 0.75187187 0.20855871 682 | 0.08269135 0.24812813 0.79144129 683 | 0.74650689 0.86547360 0.58166769 684 | 0.25349311 0.13452640 0.41833231 685 | 0.66164219 0.00827113 0.73066722 686 | 0.33835781 0.99172887 0.26933278 687 | 0.71796384 0.88514570 0.88634201 688 | 0.28203616 0.11485430 0.11365799 689 | 0.53334441 0.72533138 0.91758935 690 | 0.46665559 0.27466862 0.08241065 691 | 0.61602930 0.61012986 0.74661771 692 | 0.38397070 0.38987014 0.25338229 693 | 0.59312079 0.69986405 0.58328097 694 | 0.40687921 0.30013595 0.41671903 695 | 0.89115464 0.85154605 0.72859435 696 | 0.10884536 0.14845395 0.27140565 697 | 0.82447734 0.68786102 0.83135442 698 | 0.17552266 0.31213898 0.16864558 699 | 0.86092114 0.67584167 0.64886145 700 | 0.13907886 0.32415833 0.35113855 701 | 0.51952356 0.85626299 0.57275497 702 | 0.48047644 0.14373701 0.42724503 703 | 0.42586748 0.68974305 0.68125810 704 | 0.57413252 0.31025695 0.31874190 705 | 0.82668688 0.90948998 0.47354282 706 | 0.17331312 0.09051002 0.52645718 707 | 0.44862779 0.02337315 0.73162537 708 | 0.55137221 0.97662685 0.26837463 709 | 0.72652057 0.13510616 0.71624380 710 | 0.27347943 0.86489384 0.28375620 711 | 0.49241289 0.88751395 0.91610056 712 | 0.50758711 0.11248605 0.08389944 713 | 0.80272632 0.92799447 0.98025600 714 | 0.19727368 0.07200553 0.01974400 715 | 0.33682364 0.73669310 0.87921201 716 | 0.66317636 0.26330690 0.12078799 717 | 0.53342252 0.66581470 0.02928402 718 | 0.46657748 0.33418530 0.97071598 719 | 0.57485218 0.47694106 0.76093258 720 | 0.42514782 0.52305894 0.23906742 721 | 0.96830079 0.41125875 0.40456239 722 | 0.03169921 0.58874125 0.59543761 723 | 0.03651428 0.39920703 0.10822675 724 | 0.96348572 0.60079297 0.89177325 725 | 0.91481020 0.10687017 0.27972349 726 | 0.08518980 0.89312983 0.72027651 727 | 0.45071972 0.36422795 0.51510187 728 | 0.54928028 0.63577205 0.48489813 729 | unknown system 730 | 1 731 | 5.668320 0.049923 0.698509 732 | 1.310641 8.486120 0.334779 733 | -0.094949 -0.006406 9.829605 734 | Li B H 735 | 2 18 28 736 | Direct configuration= 14 737 | 0.91739435 0.75286115 0.20859633 738 | 0.08260565 0.24713885 0.79140367 739 | 0.74625703 0.86568586 0.58268341 740 | 0.25374297 0.13431414 0.41731659 741 | 0.66164557 0.00861288 0.73086213 742 | 0.33835443 0.99138712 0.26913787 743 | 0.71884902 0.88397428 0.88446082 744 | 0.28115098 0.11602572 0.11553918 745 | 0.53363454 0.72537659 0.91696241 746 | 0.46636546 0.27462341 0.08303759 747 | 0.61499471 0.60947220 0.74745662 748 | 0.38500529 0.39052780 0.25254338 749 | 0.59266555 0.69983440 0.58222930 750 | 0.40733445 0.30016560 0.41777070 751 | 0.89329894 0.85223605 0.72914055 752 | 0.10670106 0.14776395 0.27085945 753 | 0.82281285 0.68805655 0.83121416 754 | 0.17718715 0.31194345 0.16878584 755 | 0.86280949 0.67453255 0.64843513 756 | 0.13719051 0.32546745 0.35156487 757 | 0.51949377 0.85592319 0.57284664 758 | 0.48050623 0.14407681 0.42715336 759 | 0.42571942 0.68940072 0.68168760 760 | 0.57428058 0.31059928 0.31831240 761 | 0.82751385 0.91007707 0.47239377 762 | 0.17248615 0.08992293 0.52760623 763 | 0.44671559 0.02346775 0.73169198 764 | 0.55328441 0.97653225 0.26830802 765 | 0.72823302 0.13608484 0.71618795 766 | 0.27176698 0.86391516 0.28381205 767 | 0.49167574 0.88736230 0.91627631 768 | 0.50832426 0.11263770 0.08372369 769 | 0.80393575 0.92842759 0.98147729 770 | 0.19606425 0.07157241 0.01852271 771 | 0.33659937 0.73668691 0.87916850 772 | 0.66340063 0.26331309 0.12083150 773 | 0.53357800 0.66546652 0.03001821 774 | 0.46642200 0.33453348 0.96998179 775 | 0.57525334 0.47741489 0.76078901 776 | 0.42474666 0.52258511 0.23921099 777 | 0.96943563 0.41057086 0.40422171 778 | 0.03056437 0.58942914 0.59577829 779 | 0.03537539 0.39976781 0.10783404 780 | 0.96462461 0.60023219 0.89216596 781 | 0.91568504 0.10727867 0.27966325 782 | 0.08431496 0.89272133 0.72033675 783 | 0.45051234 0.36374390 0.51466038 784 | 0.54948766 0.63625610 0.48533962 785 | unknown system 786 | 1 787 | 5.667770 0.053043 0.692281 788 | 1.315824 8.479992 0.327053 789 | -0.104088 -0.013487 9.816682 790 | Li B H 791 | 2 18 28 792 | Direct configuration= 15 793 | 0.91737678 0.75265459 0.20858819 794 | 0.08262322 0.24734541 0.79141181 795 | 0.74630910 0.86564119 0.58247132 796 | 0.25369090 0.13435881 0.41752868 797 | 0.66164495 0.00854146 0.73082134 798 | 0.33835505 0.99145854 0.26917866 799 | 0.71866422 0.88421956 0.88485382 800 | 0.28133578 0.11578044 0.11514618 801 | 0.53357410 0.72536739 0.91709326 802 | 0.46642590 0.27463261 0.08290674 803 | 0.61521024 0.60960914 0.74728175 804 | 0.38478976 0.39039086 0.25271825 805 | 0.59276065 0.69984088 0.58244891 806 | 0.40723935 0.30015912 0.41755109 807 | 0.89285173 0.85209202 0.72902615 808 | 0.10714827 0.14790798 0.27097385 809 | 0.82316019 0.68801560 0.83124353 810 | 0.17683981 0.31198440 0.16875647 811 | 0.86241516 0.67480622 0.64852434 812 | 0.13758484 0.32519378 0.35147566 813 | 0.51949986 0.85599410 0.57282760 814 | 0.48050014 0.14400590 0.42717240 815 | 0.42575015 0.68947204 0.68159804 816 | 0.57424985 0.31052796 0.31840196 817 | 0.82734165 0.90995494 0.47263343 818 | 0.17265835 0.09004506 0.52736657 819 | 0.44711455 0.02344778 0.73167820 820 | 0.55288545 0.97655222 0.26832180 821 | 0.72787607 0.13588069 0.71619920 822 | 0.27212393 0.86411931 0.28380080 823 | 0.49182946 0.88739383 0.91623972 824 | 0.50817054 0.11260617 0.08376028 825 | 0.80368341 0.92833689 0.98122210 826 | 0.19631659 0.07166311 0.01877790 827 | 0.33664616 0.73668819 0.87917761 828 | 0.66335384 0.26331181 0.12082239 829 | 0.53354535 0.66553900 0.02986502 830 | 0.46645465 0.33446100 0.97013498 831 | 0.57516982 0.47731605 0.76081882 832 | 0.42483018 0.52268395 0.23918118 833 | 0.96919869 0.41071471 0.40429293 834 | 0.03080131 0.58928529 0.59570707 835 | 0.03561323 0.39965073 0.10791597 836 | 0.96438677 0.60034927 0.89208403 837 | 0.91550266 0.10719348 0.27967565 838 | 0.08449734 0.89280652 0.72032435 839 | 0.45055551 0.36384509 0.51475270 840 | 0.54944449 0.63615491 0.48524730 841 | unknown system 842 | 1 843 | 5.666971 0.057572 0.683242 844 | 1.323345 8.471099 0.315840 845 | -0.117353 -0.023763 9.797925 846 | Li B H 847 | 2 18 28 848 | Direct configuration= 16 849 | 0.91746912 0.75393968 0.20860968 850 | 0.08253088 0.24606032 0.79139032 851 | 0.74697294 0.86604857 0.58243034 852 | 0.25302706 0.13395143 0.41756966 853 | 0.66121533 0.00933912 0.73087846 854 | 0.33878467 0.99066088 0.26912154 855 | 0.71978248 0.88405493 0.88480457 856 | 0.28021752 0.11594507 0.11519543 857 | 0.53349517 0.72513143 0.91719023 858 | 0.46650483 0.27486857 0.08280977 859 | 0.61459649 0.60980111 0.74747297 860 | 0.38540351 0.39019889 0.25252703 861 | 0.59314188 0.70007585 0.58267682 862 | 0.40685812 0.29992415 0.41732318 863 | 0.89341053 0.85192300 0.72915745 864 | 0.10658947 0.14807700 0.27084255 865 | 0.82330341 0.68730059 0.83119685 866 | 0.17669659 0.31269941 0.16880315 867 | 0.86164495 0.67467105 0.64870787 868 | 0.13835505 0.32532895 0.35129213 869 | 0.51938165 0.85565834 0.57291400 870 | 0.48061835 0.14434166 0.42708600 871 | 0.42588423 0.68906263 0.68189787 872 | 0.57411577 0.31093737 0.31810213 873 | 0.82753055 0.91022540 0.47230779 874 | 0.17246945 0.08977460 0.52769221 875 | 0.44588399 0.02356965 0.73175837 876 | 0.55411601 0.97643035 0.26824163 877 | 0.72950736 0.13655266 0.71624859 878 | 0.27049264 0.86344734 0.28375141 879 | 0.49140851 0.88720129 0.91634544 880 | 0.50859149 0.11279871 0.08365456 881 | 0.80407614 0.92828890 0.98150940 882 | 0.19592386 0.07171110 0.01849060 883 | 0.33639958 0.73666940 0.87910856 884 | 0.66360042 0.26333060 0.12089144 885 | 0.53376424 0.66551295 0.03006465 886 | 0.46623576 0.33448705 0.96993535 887 | 0.57542497 0.47720100 0.76075784 888 | 0.42457503 0.52279900 0.23924216 889 | 0.96887699 0.41078268 0.40439804 890 | 0.03112301 0.58921732 0.59560196 891 | 0.03523800 0.39976196 0.10779575 892 | 0.96476200 0.60023804 0.89220425 893 | 0.91506025 0.10734590 0.27959743 894 | 0.08493975 0.89265410 0.72040257 895 | 0.45068460 0.36373467 0.51500525 896 | 0.54931540 0.63626533 0.48499475 897 | unknown system 898 | 1 899 | 5.661227 0.059793 0.678035 900 | 1.325854 8.457254 0.310208 901 | -0.124536 -0.028638 9.784155 902 | Li B H 903 | 2 18 28 904 | Direct configuration= 17 905 | 0.91760121 0.75580611 0.20864255 906 | 0.08239879 0.24419389 0.79135745 907 | 0.74793587 0.86663985 0.58237190 908 | 0.25206413 0.13336015 0.41762810 909 | 0.66059058 0.01049793 0.73096202 910 | 0.33940942 0.98950207 0.26903798 911 | 0.72140593 0.88381516 0.88473385 912 | 0.27859407 0.11618484 0.11526615 913 | 0.53338115 0.72478890 0.91733077 914 | 0.46661885 0.27521110 0.08266923 915 | 0.61370565 0.61008049 0.74775050 916 | 0.38629435 0.38991951 0.25224950 917 | 0.59369540 0.70041719 0.58300863 918 | 0.40630460 0.29958281 0.41699137 919 | 0.89422223 0.85167736 0.72934854 920 | 0.10577777 0.14832264 0.27065146 921 | 0.82351233 0.68626199 0.83112829 922 | 0.17648767 0.31373801 0.16887171 923 | 0.86052749 0.67447535 0.64897367 924 | 0.13947251 0.32552465 0.35102633 925 | 0.51921075 0.85517086 0.57303903 926 | 0.48078925 0.14482914 0.42696097 927 | 0.42608012 0.68846829 0.68233317 928 | 0.57391988 0.31153171 0.31766683 929 | 0.82780367 0.91061772 0.47183512 930 | 0.17219633 0.08938228 0.52816488 931 | 0.44409766 0.02374741 0.73187388 932 | 0.55590234 0.97625259 0.26812612 933 | 0.73187442 0.13752780 0.71632268 934 | 0.26812558 0.86247220 0.28367732 935 | 0.49079796 0.88692200 0.91649843 936 | 0.50920204 0.11307800 0.08350157 937 | 0.80464691 0.92821935 0.98192717 938 | 0.19535309 0.07178065 0.01807283 939 | 0.33604152 0.73664216 0.87900799 940 | 0.66395848 0.26335784 0.12099201 941 | 0.53408244 0.66547525 0.03035490 942 | 0.46591756 0.33452475 0.96964510 943 | 0.57579541 0.47703369 0.76066933 944 | 0.42420459 0.52296631 0.23933067 945 | 0.96841011 0.41088170 0.40455056 946 | 0.03158989 0.58911830 0.59544944 947 | 0.03469289 0.39992358 0.10762085 948 | 0.96530711 0.60007642 0.89237915 949 | 0.91441763 0.10756741 0.27948355 950 | 0.08558237 0.89243259 0.72051645 951 | 0.45087269 0.36357454 0.51537219 952 | 0.54912731 0.63642546 0.48462781 953 | unknown system 954 | 1 955 | 5.651878 0.063408 0.669561 956 | 1.329937 8.434723 0.301042 957 | -0.136227 -0.036571 9.761745 958 | Li B H 959 | 2 18 28 960 | Direct configuration= 18 961 | 0.91769255 0.75746136 0.20867821 962 | 0.08230745 0.24253864 0.79132179 963 | 0.74820787 0.86707533 0.58212077 964 | 0.25179213 0.13292467 0.41787923 965 | 0.66044569 0.01130043 0.73107019 966 | 0.33955431 0.98869957 0.26892981 967 | 0.72137686 0.88391874 0.88530118 968 | 0.27862314 0.11608126 0.11469882 969 | 0.53358481 0.72475817 0.91755148 970 | 0.46641519 0.27524183 0.08244852 971 | 0.61313130 0.61007085 0.74784752 972 | 0.38686870 0.38992915 0.25215248 973 | 0.59328310 0.70038419 0.58274306 974 | 0.40671690 0.29961581 0.41725694 975 | 0.89388792 0.85140890 0.72951503 976 | 0.10611208 0.14859110 0.27048497 977 | 0.82397679 0.68598774 0.83126780 978 | 0.17602321 0.31401226 0.16873220 979 | 0.86121579 0.67404785 0.64894499 980 | 0.13878421 0.32595215 0.35105501 981 | 0.51923000 0.85508171 0.57311728 982 | 0.48077000 0.14491829 0.42688272 983 | 0.42620174 0.68814125 0.68247591 984 | 0.57379826 0.31185875 0.31752409 985 | 0.82780492 0.91077645 0.47170537 986 | 0.17219508 0.08922355 0.52829463 987 | 0.44359228 0.02410367 0.73196426 988 | 0.55640772 0.97589633 0.26803574 989 | 0.73338421 0.13793242 0.71652189 990 | 0.26661579 0.86206758 0.28347811 991 | 0.49125256 0.88658659 0.91651013 992 | 0.50874744 0.11341341 0.08348987 993 | 0.80516090 0.92809513 0.98228126 994 | 0.19483910 0.07190487 0.01771874 995 | 0.33575293 0.73659756 0.87893287 996 | 0.66424707 0.26340244 0.12106713 997 | 0.53441628 0.66548203 0.03053569 998 | 0.46558372 0.33451797 0.96946431 999 | 0.57611413 0.47683023 0.76055060 1000 | 0.42388587 0.52316977 0.23944940 1001 | 0.96850077 0.41088794 0.40455755 1002 | 0.03149923 0.58911206 0.59544245 1003 | 0.03408892 0.40027136 0.10739891 1004 | 0.96591108 0.59972864 0.89260109 1005 | 0.91347675 0.10773221 0.27932576 1006 | 0.08652325 0.89226779 0.72067424 1007 | 0.45097017 0.36330485 0.51548221 1008 | 0.54902983 0.63669515 0.48451779 1009 | unknown system 1010 | 1 1011 | 5.645586 0.064211 0.666321 1012 | 1.329860 8.423693 0.298886 1013 | -0.140657 -0.038017 9.753276 1014 | Li B H 1015 | 2 18 28 1016 | Direct configuration= 19 1017 | 0.91783923 0.76015949 0.20873794 1018 | 0.08216077 0.23984051 0.79126206 1019 | 0.74864995 0.86778483 0.58171218 1020 | 0.25135005 0.13221517 0.41828782 1021 | 0.66020877 0.01260872 0.73124709 1022 | 0.33979123 0.98739128 0.26875291 1023 | 0.72133045 0.88408813 0.88622574 1024 | 0.27866955 0.11591187 0.11377426 1025 | 0.53391707 0.72470821 0.91791125 1026 | 0.46608293 0.27529179 0.08208875 1027 | 0.61219580 0.61005548 0.74800517 1028 | 0.38780420 0.38994452 0.25199483 1029 | 0.59261095 0.70033032 0.58230997 1030 | 0.40738905 0.29966968 0.41769003 1031 | 0.89334396 0.85097160 0.72978582 1032 | 0.10665604 0.14902840 0.27021418 1033 | 0.82473410 0.68554063 0.83149523 1034 | 0.17526590 0.31445937 0.16850477 1035 | 0.86233765 0.67335067 0.64889839 1036 | 0.13766235 0.32664933 0.35110161 1037 | 0.51926163 0.85493647 0.57324471 1038 | 0.48073837 0.14506353 0.42675529 1039 | 0.42640059 0.68760823 0.68270830 1040 | 0.57359941 0.31239177 0.31729170 1041 | 0.82780649 0.91103507 0.47149410 1042 | 0.17219351 0.08896493 0.52850590 1043 | 0.44276863 0.02468471 0.73211148 1044 | 0.55723137 0.97531529 0.26788852 1045 | 0.73584370 0.13859148 0.71684803 1046 | 0.26415630 0.86140852 0.28315197 1047 | 0.49199362 0.88603966 0.91652921 1048 | 0.50800638 0.11396034 0.08347079 1049 | 0.80599909 0.92789275 0.98285852 1050 | 0.19400091 0.07210725 0.01714148 1051 | 0.33528268 0.73652490 0.87881021 1052 | 0.66471732 0.26347510 0.12118979 1053 | 0.53496049 0.66549311 0.03083055 1054 | 0.46503951 0.33450689 0.96916945 1055 | 0.57663342 0.47649832 0.76035716 1056 | 0.42336658 0.52350168 0.23964284 1057 | 0.96864849 0.41089808 0.40456900 1058 | 0.03135151 0.58910192 0.59543100 1059 | 0.03310408 0.40083833 0.10703712 1060 | 0.96689592 0.59916167 0.89296288 1061 | 0.91194341 0.10800110 0.27906808 1062 | 0.08805659 0.89199890 0.72093192 1063 | 0.45112953 0.36286530 0.51566129 1064 | 0.54887047 0.63713470 0.48433871 1065 | unknown system 1066 | 1 1067 | 5.626710 0.066617 0.656600 1068 | 1.329630 8.390604 0.292417 1069 | -0.153948 -0.042354 9.727868 1070 | Li B H 1071 | 2 18 28 1072 | Direct configuration= 20 1073 | 0.91790461 0.76154122 0.20876840 1074 | 0.08209539 0.23845878 0.79123160 1075 | 0.74854945 0.86787162 0.58170247 1076 | 0.25145055 0.13212838 0.41829753 1077 | 0.66030745 0.01299206 0.73140008 1078 | 0.33969255 0.98700794 0.26859992 1079 | 0.72115671 0.88419312 0.88651360 1080 | 0.27884329 0.11580688 0.11348640 1081 | 0.53407551 0.72467600 0.91800510 1082 | 0.46592449 0.27532400 0.08199490 1083 | 0.61217128 0.60999443 0.74800130 1084 | 0.38782872 0.39000557 0.25199870 1085 | 0.59254104 0.70032855 0.58228725 1086 | 0.40745896 0.29967145 0.41771275 1087 | 0.89349241 0.85099175 0.72995893 1088 | 0.10650759 0.14900825 0.27004107 1089 | 0.82507494 0.68548750 0.83164733 1090 | 0.17492506 0.31451250 0.16835267 1091 | 0.86236171 0.67329189 0.64891753 1092 | 0.13763829 0.32670811 0.35108247 1093 | 0.51922289 0.85505673 0.57326948 1094 | 0.48077711 0.14494327 0.42673052 1095 | 0.42629714 0.68747433 0.68269236 1096 | 0.57370286 0.31252567 0.31730764 1097 | 0.82783449 0.91118274 0.47131702 1098 | 0.17216551 0.08881726 0.52868298 1099 | 0.44268000 0.02511421 0.73217854 1100 | 0.55732000 0.97488579 0.26782146 1101 | 0.73683014 0.13885138 0.71705591 1102 | 0.26316986 0.86114862 0.28294409 1103 | 0.49233034 0.88589198 0.91656411 1104 | 0.50766966 0.11410802 0.08343589 1105 | 0.80650776 0.92785296 0.98330718 1106 | 0.19349224 0.07214704 0.01669282 1107 | 0.33518885 0.73647565 0.87879122 1108 | 0.66481115 0.26352435 0.12120878 1109 | 0.53524107 0.66546913 0.03103713 1110 | 0.46475893 0.33453087 0.96896287 1111 | 0.57682377 0.47622047 0.76025983 1112 | 0.42317623 0.52377953 0.23974017 1113 | 0.96831250 0.41116610 0.40469381 1114 | 0.03168750 0.58883390 0.59530619 1115 | 0.03251666 0.40120975 0.10681410 1116 | 0.96748334 0.59879025 0.89318590 1117 | 0.91160960 0.10822158 0.27888015 1118 | 0.08839040 0.89177842 0.72111985 1119 | 0.45136656 0.36279855 0.51596376 1120 | 0.54863344 0.63720145 0.48403624 1121 | unknown system 1122 | 1 1123 | 5.588957 0.071430 0.637160 1124 | 1.329169 8.324427 0.279479 1125 | -0.180529 -0.051028 9.677052 1126 | Li B H 1127 | 2 18 28 1128 | Direct configuration= 21 1129 | 0.91809985 0.76569185 0.20886075 1130 | 0.08190015 0.23430815 0.79113925 1131 | 0.74824750 0.86813234 0.58167328 1132 | 0.25175250 0.13186766 0.41832672 1133 | 0.66060383 0.01414362 0.73185976 1134 | 0.33939617 0.98585638 0.26814024 1135 | 0.72063545 0.88450872 0.88737783 1136 | 0.27936455 0.11549128 0.11262217 1137 | 0.53455163 0.72457926 0.91828698 1138 | 0.46544837 0.27542074 0.08171302 1139 | 0.61209768 0.60981103 0.74798962 1140 | 0.38790232 0.39018897 0.25201038 1141 | 0.59233102 0.70032325 0.58221899 1142 | 0.40766898 0.29967675 0.41778101 1143 | 0.89393865 0.85105233 0.73047881 1144 | 0.10606135 0.14894767 0.26952119 1145 | 0.82609902 0.68532787 0.83210421 1146 | 0.17390098 0.31467213 0.16789579 1147 | 0.86243405 0.67311532 0.64897497 1148 | 0.13756595 0.32688468 0.35102503 1149 | 0.51910646 0.85541799 0.57334386 1150 | 0.48089354 0.14458201 0.42665614 1151 | 0.42598650 0.68707211 0.68264436 1152 | 0.57401350 0.31292789 0.31735564 1153 | 0.82791805 0.91162620 0.47078549 1154 | 0.17208195 0.08837380 0.52921451 1155 | 0.44241359 0.02640447 0.73238006 1156 | 0.55758641 0.97359553 0.26761994 1157 | 0.73979309 0.13963188 0.71768100 1158 | 0.26020691 0.86036812 0.28231900 1159 | 0.49334188 0.88544827 0.91666907 1160 | 0.50665812 0.11455173 0.08333093 1161 | 0.80803657 0.92773351 0.98465460 1162 | 0.19196343 0.07226649 0.01534540 1163 | 0.33490702 0.73632771 0.87873409 1164 | 0.66509298 0.26367229 0.12126591 1165 | 0.53608427 0.66539710 0.03165757 1166 | 0.46391573 0.33460290 0.96834243 1167 | 0.57739547 0.47538570 0.75996760 1168 | 0.42260453 0.52461430 0.24003240 1169 | 0.96730343 0.41197138 0.40506842 1170 | 0.03269657 0.58802862 0.59493158 1171 | 0.03075155 0.40232551 0.10614426 1172 | 0.96924845 0.59767449 0.89385574 1173 | 0.91060639 0.10888387 0.27831580 1174 | 0.08939361 0.89111613 0.72168420 1175 | 0.45207922 0.36259812 0.51687207 1176 | 0.54792078 0.63740188 0.48312793 1177 | unknown system 1178 | 1 1179 | 5.582448 0.072029 0.633585 1180 | 1.328680 8.313279 0.277695 1181 | -0.185281 -0.051904 9.666337 1182 | Li B H 1183 | 2 18 28 1184 | Direct configuration= 22 1185 | 0.91848484 0.77402591 0.20905121 1186 | 0.08151516 0.22597409 0.79094879 1187 | 0.74764092 0.86865602 0.58161462 1188 | 0.25235908 0.13134398 0.41838538 1189 | 0.66119874 0.01645614 0.73278320 1190 | 0.33880126 0.98354386 0.26721680 1191 | 0.71959279 0.88514360 0.88911007 1192 | 0.28040721 0.11485640 0.11088993 1193 | 0.53550863 0.72438501 0.91885272 1194 | 0.46449137 0.27561499 0.08114728 1195 | 0.61195023 0.60944283 0.74796587 1196 | 0.38804977 0.39055717 0.25203413 1197 | 0.59190923 0.70031267 0.58208180 1198 | 0.40809077 0.29968733 0.41791820 1199 | 0.89483650 0.85117423 0.73152187 1200 | 0.10516350 0.14882577 0.26847813 1201 | 0.82815664 0.68500718 0.83302161 1202 | 0.17184336 0.31499282 0.16697839 1203 | 0.86257981 0.67276081 0.64909003 1204 | 0.13742019 0.32723919 0.35090997 1205 | 0.51887252 0.85614352 0.57349326 1206 | 0.48112748 0.14385648 0.42650674 1207 | 0.42536356 0.68626465 0.68254715 1208 | 0.57463644 0.31373535 0.31745285 1209 | 0.82808252 0.91251605 0.46972049 1210 | 0.17191748 0.08748395 0.53027951 1211 | 0.44187759 0.02899555 0.73278524 1212 | 0.55812241 0.97100445 0.26721476 1213 | 0.74574094 0.14119786 0.71893976 1214 | 0.25425906 0.85880214 0.28106024 1215 | 0.49537319 0.88455683 0.91688054 1216 | 0.50462681 0.11544317 0.08311946 1217 | 0.81111117 0.92749408 0.98735826 1218 | 0.18888883 0.07250592 0.01264174 1219 | 0.33434143 0.73603078 0.87861894 1220 | 0.66565857 0.26396922 0.12138106 1221 | 0.53777947 0.66525260 0.03290271 1222 | 0.46222053 0.33474740 0.96709729 1223 | 0.57854294 0.47370891 0.75938157 1224 | 0.42145706 0.52629109 0.24061843 1225 | 0.96527866 0.41358932 0.40581890 1226 | 0.03472134 0.58641068 0.59418110 1227 | 0.02720411 0.40456628 0.10479993 1228 | 0.97279589 0.59543372 0.89520007 1229 | 0.90858931 0.11021374 0.27718357 1230 | 0.09141069 0.88978626 0.72281643 1231 | 0.45351401 0.36219615 0.51869398 1232 | 0.54648599 0.63780385 0.48130602 1233 | unknown system 1234 | 1 1235 | 5.562920 0.073827 0.622862 1236 | 1.327214 8.279834 0.272344 1237 | -0.199535 -0.054533 9.634194 1238 | Li B H 1239 | 2 18 28 1240 | Direct configuration= 23 1241 | 0.91857297 0.77588681 0.20909190 1242 | 0.08142703 0.22411319 0.79090810 1243 | 0.74765737 0.86877153 0.58160572 1244 | 0.25234263 0.13122847 0.41839428 1245 | 0.66157180 0.01676333 0.73303795 1246 | 0.33842820 0.98323667 0.26696205 1247 | 0.72013563 0.88534532 0.88936171 1248 | 0.27986437 0.11465468 0.11063829 1249 | 0.53564540 0.72413294 0.91898146 1250 | 0.46435460 0.27586706 0.08101854 1251 | 0.61221778 0.60919805 0.74798409 1252 | 0.38778222 0.39080195 0.25201591 1253 | 0.59175014 0.70018301 0.58193842 1254 | 0.40824986 0.29981699 0.41806158 1255 | 0.89510649 0.85129964 0.73178202 1256 | 0.10489351 0.14870036 0.26821798 1257 | 0.82873222 0.68481921 0.83327666 1258 | 0.17126778 0.31518079 0.16672334 1259 | 0.86290243 0.67260781 0.64906895 1260 | 0.13709757 0.32739219 0.35093105 1261 | 0.51856232 0.85648391 0.57348923 1262 | 0.48143768 0.14351609 0.42651077 1263 | 0.42497609 0.68620572 0.68242920 1264 | 0.57502391 0.31379428 0.31757080 1265 | 0.82802259 0.91266544 0.46960189 1266 | 0.17197741 0.08733456 0.53039811 1267 | 0.44184907 0.02968575 0.73286586 1268 | 0.55815093 0.97031425 0.26713414 1269 | 0.74676892 0.14153063 0.71923007 1270 | 0.25323108 0.85846937 0.28076993 1271 | 0.49520843 0.88465414 0.91702367 1272 | 0.50479157 0.11534586 0.08297633 1273 | 0.81165025 0.92744778 0.98790879 1274 | 0.18834975 0.07255222 0.01209121 1275 | 0.33430606 0.73595854 0.87863826 1276 | 0.66569394 0.26404146 0.12136174 1277 | 0.53812714 0.66521410 0.03317207 1278 | 0.46187286 0.33478590 0.96682793 1279 | 0.57873265 0.47330810 0.75926083 1280 | 0.42126735 0.52669190 0.24073917 1281 | 0.96489051 0.41393427 0.40594246 1282 | 0.03510949 0.58606573 0.59405754 1283 | 0.02652700 0.40497816 0.10456013 1284 | 0.97347300 0.59502184 0.89543987 1285 | 0.90814921 0.11045067 0.27691215 1286 | 0.09185079 0.88954933 0.72308785 1287 | 0.45386943 0.36212820 0.51906576 1288 | 0.54613057 0.63787180 0.48093424 1289 | unknown system 1290 | 1 1291 | 5.523864 0.077421 0.601415 1292 | 1.324283 8.212944 0.261640 1293 | -0.228044 -0.059792 9.569907 1294 | Li B H 1295 | 2 18 28 1296 | Direct configuration= 24 1297 | 0.91883654 0.78147704 0.20921505 1298 | 0.08116346 0.21852296 0.79078495 1299 | 0.74770666 0.86911853 0.58157904 1300 | 0.25229334 0.13088147 0.41842096 1301 | 0.66269275 0.01768613 0.73380347 1302 | 0.33730725 0.98231387 0.26619653 1303 | 0.72176661 0.88595123 0.89011801 1304 | 0.27823339 0.11404877 0.10988199 1305 | 0.53605669 0.72337573 0.91936806 1306 | 0.46394331 0.27662427 0.08063194 1307 | 0.61302163 0.60846267 0.74803892 1308 | 0.38697837 0.39153733 0.25196108 1309 | 0.59127202 0.69979353 0.58150764 1310 | 0.40872798 0.30020647 0.41849236 1311 | 0.89591802 0.85167638 0.73256360 1312 | 0.10408198 0.14832362 0.26743640 1313 | 0.83046179 0.68425447 0.83404305 1314 | 0.16953821 0.31574553 0.16595695 1315 | 0.86387149 0.67214810 0.64900584 1316 | 0.13612851 0.32785190 0.35099416 1317 | 0.51763035 0.85750651 0.57347703 1318 | 0.48236965 0.14249349 0.42652297 1319 | 0.42381200 0.68602875 0.68207463 1320 | 0.57618800 0.31397125 0.31792537 1321 | 0.82784216 0.91311419 0.46924576 1322 | 0.17215784 0.08688581 0.53075424 1323 | 0.44176314 0.03175916 0.73310827 1324 | 0.55823686 0.96824084 0.26689173 1325 | 0.74985707 0.14253011 0.72010297 1326 | 0.25014293 0.85746989 0.27989703 1327 | 0.49471386 0.88494657 0.91745340 1328 | 0.50528614 0.11505343 0.08254660 1329 | 0.81327089 0.92730872 0.98956258 1330 | 0.18672911 0.07269128 0.01043742 1331 | 0.33419992 0.73574155 0.87869623 1332 | 0.66580008 0.26425845 0.12130377 1333 | 0.53917210 0.66509846 0.03398128 1334 | 0.46082790 0.33490154 0.96601872 1335 | 0.57930241 0.47210397 0.75889822 1336 | 0.42069759 0.52789603 0.24110178 1337 | 0.96372476 0.41497067 0.40631334 1338 | 0.03627524 0.58502933 0.59368666 1339 | 0.02449237 0.40621555 0.10383956 1340 | 0.97550763 0.59378445 0.89616044 1341 | 0.90682646 0.11116245 0.27609678 1342 | 0.09317354 0.88883755 0.72390322 1343 | 0.45493797 0.36192411 0.52018257 1344 | 0.54506203 0.63807589 0.47981743 1345 | unknown system 1346 | 1 1347 | 5.445752 0.084610 0.558522 1348 | 1.318419 8.079164 0.240233 1349 | -0.285062 -0.070310 9.441333 1350 | Li B H 1351 | 2 18 28 1352 | Direct configuration= 25 1353 | 0.91935854 0.79270269 0.20946804 1354 | 0.08064146 0.20729731 0.79053196 1355 | 0.74780500 0.86981530 0.58152593 1356 | 0.25219500 0.13018470 0.41847407 1357 | 0.66494543 0.01953913 0.73534225 1358 | 0.33505457 0.98046087 0.26465775 1359 | 0.72504343 0.88716763 0.89163887 1360 | 0.27495657 0.11283237 0.10836113 1361 | 0.53688529 0.72185521 0.92014372 1362 | 0.46311471 0.27814479 0.07985628 1363 | 0.61463639 0.60698560 0.74814964 1364 | 0.38536361 0.39301440 0.25185036 1365 | 0.59031062 0.69901137 0.58064213 1366 | 0.40968938 0.30098863 0.41935787 1367 | 0.89755046 0.85243301 0.73413351 1368 | 0.10244954 0.14756699 0.26586649 1369 | 0.83393816 0.68312006 0.83558319 1370 | 0.16606184 0.31687994 0.16441681 1371 | 0.86581688 0.67122445 0.64888050 1372 | 0.13418312 0.32877555 0.35111950 1373 | 0.51575825 0.85956044 0.57345189 1374 | 0.48424175 0.14043956 0.42654811 1375 | 0.42147385 0.68567372 0.68136101 1376 | 0.57852615 0.31432628 0.31863899 1377 | 0.82747755 0.91401520 0.46853137 1378 | 0.17252245 0.08598480 0.53146863 1379 | 0.44158909 0.03592297 0.73359650 1380 | 0.55841091 0.96407703 0.26640350 1381 | 0.75605878 0.14453621 0.72186074 1382 | 0.24394122 0.85546379 0.27813926 1383 | 0.49372299 0.88553431 0.91831500 1384 | 0.50627701 0.11446569 0.08168500 1385 | 0.81653263 0.92702974 0.99288335 1386 | 0.18346737 0.07297026 0.00711665 1387 | 0.33398748 0.73530589 0.87881213 1388 | 0.66601252 0.26469411 0.12118787 1389 | 0.54127392 0.66486624 0.03560655 1390 | 0.45872608 0.33513376 0.96439345 1391 | 0.58044580 0.46968544 0.75817054 1392 | 0.41955420 0.53031456 0.24182946 1393 | 0.96138537 0.41705266 0.40705640 1394 | 0.03861463 0.58294734 0.59294360 1395 | 0.02040301 0.40870087 0.10239147 1396 | 0.97959699 0.59129913 0.89760853 1397 | 0.90416624 0.11259191 0.27445921 1398 | 0.09583376 0.88740809 0.72554079 1399 | 0.45708883 0.36151445 0.52242495 1400 | 0.54291117 0.63848555 0.47757505 1401 | unknown system 1402 | 1 1403 | 5.455350 0.080569 0.556808 1404 | 1.314516 8.095538 0.239272 1405 | -0.289169 -0.070969 9.448106 1406 | Li B H 1407 | 2 18 28 1408 | Direct configuration= 26 1409 | 0.92038169 0.81533712 0.21000116 1410 | 0.07961831 0.18466288 0.78999884 1411 | 0.74800060 0.87122004 0.58142076 1412 | 0.25199940 0.12877996 0.41857924 1413 | 0.66949460 0.02327513 0.73845114 1414 | 0.33050540 0.97672487 0.26154886 1415 | 0.73165731 0.88961901 0.89471414 1416 | 0.26834269 0.11038099 0.10528586 1417 | 0.53856692 0.71878951 0.92170490 1418 | 0.46143308 0.28121049 0.07829510 1419 | 0.61789465 0.60400589 0.74837540 1420 | 0.38210535 0.39599411 0.25162460 1421 | 0.58836690 0.69743412 0.57889510 1422 | 0.41163310 0.30256588 0.42110490 1423 | 0.90085350 0.85395902 0.73730067 1424 | 0.09914650 0.14604098 0.26269933 1425 | 0.84096077 0.68083126 0.83869335 1426 | 0.15903923 0.31916874 0.16130665 1427 | 0.86973717 0.66936000 0.64863341 1428 | 0.13026283 0.33064000 0.35136659 1429 | 0.51198089 0.86370365 0.57339858 1430 | 0.48801911 0.13629635 0.42660142 1431 | 0.41675704 0.68495927 0.67991557 1432 | 0.58324296 0.31504073 0.32008443 1433 | 0.82673300 0.91583137 0.46709394 1434 | 0.17326700 0.08416863 0.53290606 1435 | 0.44123206 0.04431938 0.73458674 1436 | 0.55876794 0.95568062 0.26541326 1437 | 0.76856524 0.14857730 0.72542491 1438 | 0.23143476 0.85142270 0.27457509 1439 | 0.49173432 0.88672145 0.92004675 1440 | 0.50826568 0.11327855 0.07995325 1441 | 0.82313926 0.92646823 0.99957838 1442 | 0.17686074 0.07353177 0.00042162 1443 | 0.33356193 0.73442782 0.87904379 1444 | 0.66643807 0.26557218 0.12095621 1445 | 0.54552587 0.66439801 0.03888490 1446 | 0.45447413 0.33560199 0.96111510 1447 | 0.58274822 0.46480685 0.75670528 1448 | 0.41725178 0.53519315 0.24329472 1449 | 0.95667466 0.42125390 0.40854766 1450 | 0.04332534 0.57874610 0.59145234 1451 | 0.01214273 0.41371430 0.09946702 1452 | 0.98785727 0.58628570 0.90053298 1453 | 0.89878592 0.11547470 0.27115646 1454 | 0.10121408 0.88452530 0.72884354 1455 | 0.46144658 0.36068918 0.52694519 1456 | 0.53855342 0.63931082 0.47305481 1457 | unknown system 1458 | 1 1459 | 5.456264 0.080184 0.556644 1460 | 1.314144 8.097098 0.239180 1461 | -0.289560 -0.071032 9.448752 1462 | Li B H 1463 | 2 18 28 1464 | Direct configuration= 27 1465 | 0.92037397 0.81635500 0.20990458 1466 | 0.07962603 0.18364500 0.79009542 1467 | 0.74879430 0.87118462 0.58173676 1468 | 0.25120570 0.12881538 0.41826324 1469 | 0.66919447 0.02491016 0.73830406 1470 | 0.33080553 0.97508984 0.26169594 1471 | 0.72951837 0.88802626 0.89596128 1472 | 0.27048163 0.11197374 0.10403872 1473 | 0.54027536 0.71992739 0.92163498 1474 | 0.45972464 0.28007261 0.07836502 1475 | 0.61757511 0.60325596 0.74801705 1476 | 0.38242489 0.39674404 0.25198295 1477 | 0.58747652 0.69863908 0.57913257 1478 | 0.41252348 0.30136092 0.42086743 1479 | 0.90070046 0.85111228 0.73588399 1480 | 0.09929954 0.14888772 0.26411601 1481 | 0.84000384 0.68089106 0.83776281 1482 | 0.15999616 0.31910894 0.16223719 1483 | 0.87097524 0.66893648 0.64876453 1484 | 0.12902476 0.33106352 0.35123547 1485 | 0.51144847 0.86348030 0.57327911 1486 | 0.48855153 0.13651970 0.42672089 1487 | 0.41724886 0.68494166 0.67938422 1488 | 0.58275114 0.31505834 0.32061578 1489 | 0.82653048 0.91586510 0.46779258 1490 | 0.17346952 0.08413490 0.53220742 1491 | 0.44370276 0.04508893 0.73465619 1492 | 0.55629724 0.95491107 0.26534381 1493 | 0.76565556 0.14823367 0.72545593 1494 | 0.23434444 0.85176633 0.27454407 1495 | 0.49305396 0.88722720 0.92020590 1496 | 0.50694604 0.11277280 0.07979410 1497 | 0.82307854 0.92701574 0.99966255 1498 | 0.17692146 0.07298426 0.00033745 1499 | 0.33284744 0.73419046 0.87915456 1500 | 0.66715256 0.26580954 0.12084544 1501 | 0.54532439 0.66372241 0.03956589 1502 | 0.45467561 0.33627759 0.96043411 1503 | 0.58267800 0.46435744 0.75682667 1504 | 0.41732200 0.53564256 0.24317333 1505 | 0.95696571 0.42086081 0.40818883 1506 | 0.04303429 0.57913919 0.59181117 1507 | 0.01137055 0.41371687 0.09917949 1508 | 0.98862945 0.58628313 0.90082051 1509 | 0.89428094 0.11393775 0.27109631 1510 | 0.10571906 0.88606225 0.72890369 1511 | 0.46175618 0.36097806 0.52712266 1512 | 0.53824382 0.63902194 0.47287734 1513 | unknown system 1514 | 1 1515 | 5.462201 0.079460 0.553447 1516 | 1.314040 8.115958 0.239593 1517 | -0.295473 -0.069767 9.449259 1518 | Li B H 1519 | 2 18 28 1520 | Direct configuration= 28 1521 | 0.92037335 0.81645178 0.20989539 1522 | 0.07962665 0.18354822 0.79010461 1523 | 0.74886979 0.87118130 0.58176686 1524 | 0.25113021 0.12881870 0.41823314 1525 | 0.66916610 0.02506561 0.73829006 1526 | 0.33083390 0.97493439 0.26170994 1527 | 0.72931485 0.88787471 0.89607995 1528 | 0.27068515 0.11212529 0.10392005 1529 | 0.54043796 0.72003567 0.92162838 1530 | 0.45956204 0.27996433 0.07837162 1531 | 0.61754461 0.60318463 0.74798292 1532 | 0.38245539 0.39681537 0.25201708 1533 | 0.58739199 0.69875361 0.57915517 1534 | 0.41260801 0.30124639 0.42084483 1535 | 0.90068548 0.85084158 0.73574908 1536 | 0.09931452 0.14915842 0.26425092 1537 | 0.83991278 0.68089669 0.83767419 1538 | 0.16008722 0.31910331 0.16232581 1539 | 0.87109295 0.66889627 0.64877705 1540 | 0.12890705 0.33110373 0.35122295 1541 | 0.51139781 0.86345904 0.57326772 1542 | 0.48860219 0.13654096 0.42673228 1543 | 0.41729560 0.68494001 0.67933365 1544 | 0.58270440 0.31505999 0.32066635 1545 | 0.82651127 0.91586830 0.46785909 1546 | 0.17348873 0.08413170 0.53214091 1547 | 0.44393783 0.04516222 0.73466287 1548 | 0.55606217 0.95483778 0.26533713 1549 | 0.76537881 0.14820085 0.72545881 1550 | 0.23462119 0.85179915 0.27454119 1551 | 0.49317953 0.88727536 0.92022109 1552 | 0.50682047 0.11272464 0.07977891 1553 | 0.82307284 0.92706780 0.99967056 1554 | 0.17692716 0.07293220 0.00032944 1555 | 0.33277947 0.73416786 0.87916508 1556 | 0.66722053 0.26583214 0.12083492 1557 | 0.54530519 0.66365817 0.03963072 1558 | 0.45469481 0.33634183 0.96036928 1559 | 0.58267128 0.46431470 0.75683822 1560 | 0.41732872 0.53568530 0.24316178 1561 | 0.95699331 0.42082345 0.40815468 1562 | 0.04300669 0.57917655 0.59184532 1563 | 0.01129709 0.41371708 0.09915210 1564 | 0.98870291 0.58628292 0.90084790 1565 | 0.89385233 0.11379139 0.27109045 1566 | 0.10614767 0.88620861 0.72890955 1567 | 0.46178566 0.36100554 0.52713957 1568 | 0.53821434 0.63899446 0.47286043 1569 | unknown system 1570 | 1 1571 | 5.469291 0.078596 0.549629 1572 | 1.313917 8.138481 0.240086 1573 | -0.302534 -0.068257 9.449865 1574 | Li B H 1575 | 2 18 28 1576 | Direct configuration= 29 1577 | 0.92037990 0.81788318 0.20974531 1578 | 0.07962010 0.18211682 0.79025469 1579 | 0.74902268 0.87109456 0.58191187 1580 | 0.25097732 0.12890544 0.41808813 1581 | 0.67046646 0.02408528 0.73856698 1582 | 0.32953354 0.97591472 0.26143302 1583 | 0.72922558 0.88670658 0.89618099 1584 | 0.27077442 0.11329342 0.10381901 1585 | 0.54054551 0.72044513 0.92219346 1586 | 0.45945449 0.27955487 0.07780654 1587 | 0.61738491 0.60266575 0.74753331 1588 | 0.38261509 0.39733425 0.25246669 1589 | 0.58681769 0.69943526 0.57877408 1590 | 0.41318231 0.30056474 0.42122592 1591 | 0.90397953 0.85069692 0.73536479 1592 | 0.09602047 0.14930308 0.26463521 1593 | 0.84013560 0.67975935 0.83763010 1594 | 0.15986440 0.32024065 0.16236990 1595 | 0.87051612 0.66868902 0.64861179 1596 | 0.12948388 0.33131098 0.35138821 1597 | 0.51117084 0.86324317 0.57318668 1598 | 0.48882916 0.13675683 0.42681332 1599 | 0.41775107 0.68488420 0.67882200 1600 | 0.58224893 0.31511580 0.32117800 1601 | 0.82635704 0.91595139 0.46856586 1602 | 0.17364296 0.08404861 0.53143414 1603 | 0.44572433 0.04627648 0.73468753 1604 | 0.55427567 0.95372352 0.26531247 1605 | 0.76277511 0.14872841 0.72543957 1606 | 0.23722489 0.85127159 0.27456043 1607 | 0.49374301 0.88804300 0.92050728 1608 | 0.50625699 0.11195700 0.07949272 1609 | 0.82286107 0.92750136 0.99967063 1610 | 0.17713893 0.07249864 0.00032937 1611 | 0.33340290 0.73377806 0.87951884 1612 | 0.66659710 0.26622194 0.12048116 1613 | 0.54514562 0.66324028 0.03966789 1614 | 0.45485438 0.33675972 0.96033211 1615 | 0.58246039 0.46373928 0.75694652 1616 | 0.41753961 0.53626072 0.24305348 1617 | 0.95678505 0.42065858 0.40790258 1618 | 0.04321495 0.57934142 0.59209742 1619 | 0.01153345 0.41298751 0.09932283 1620 | 0.98846655 0.58701249 0.90067717 1621 | 0.89275096 0.11273522 0.27085338 1622 | 0.10724904 0.88726478 0.72914662 1623 | 0.46198598 0.36099805 0.52683600 1624 | 0.53801402 0.63900195 0.47316400 1625 | unknown system 1626 | 1 1627 | 5.474344 0.076269 0.546540 1628 | 1.311387 8.152979 0.239450 1629 | -0.307607 -0.068052 9.444718 1630 | Li B H 1631 | 2 18 28 1632 | Direct configuration= 30 1633 | 0.92038851 0.81958869 0.20956606 1634 | 0.07961149 0.18041131 0.79043394 1635 | 0.74920520 0.87099122 0.58208511 1636 | 0.25079480 0.12900878 0.41791489 1637 | 0.67201744 0.02291733 0.73889830 1638 | 0.32798256 0.97708267 0.26110170 1639 | 0.72911840 0.88531473 0.89630163 1640 | 0.27088160 0.11468527 0.10369837 1641 | 0.54067485 0.72093289 0.92286828 1642 | 0.45932515 0.27906711 0.07713172 1643 | 0.61719344 0.60204758 0.74699636 1644 | 0.38280656 0.39795242 0.25300364 1645 | 0.58613254 0.70024743 0.57831873 1646 | 0.41386746 0.29975257 0.42168127 1647 | 0.90790860 0.85052503 0.73490748 1648 | 0.09209140 0.14947497 0.26509252 1649 | 0.84040057 0.67840427 0.83757759 1650 | 0.15959943 0.32159573 0.16242241 1651 | 0.86982763 0.66844203 0.64841419 1652 | 0.13017237 0.33155797 0.35158581 1653 | 0.51089983 0.86298597 0.57308979 1654 | 0.48910017 0.13701403 0.42691021 1655 | 0.41829371 0.68481786 0.67821124 1656 | 0.58170629 0.31518214 0.32178876 1657 | 0.82617405 0.91605024 0.46940975 1658 | 0.17382595 0.08394976 0.53059025 1659 | 0.44785637 0.04760432 0.73471780 1660 | 0.55214363 0.95239568 0.26528220 1661 | 0.75966934 0.14935668 0.72541535 1662 | 0.24033066 0.85064332 0.27458465 1663 | 0.49441613 0.88895764 0.92084928 1664 | 0.50558387 0.11104236 0.07915072 1665 | 0.82260875 0.92801792 0.99967059 1666 | 0.17739125 0.07198208 0.00032941 1667 | 0.33414683 0.73331363 0.87994157 1668 | 0.66585317 0.26668637 0.12005843 1669 | 0.54495503 0.66274235 0.03971221 1670 | 0.45504497 0.33725765 0.96028779 1671 | 0.58220855 0.46305363 0.75707576 1672 | 0.41779145 0.53694637 0.24292424 1673 | 0.95653616 0.42046216 0.40760144 1674 | 0.04346384 0.57953784 0.59239856 1675 | 0.01181513 0.41211824 0.09952683 1676 | 0.98818487 0.58788176 0.90047317 1677 | 0.89143603 0.11147674 0.27056979 1678 | 0.10856397 0.88852326 0.72943021 1679 | 0.46222455 0.36098921 0.52647358 1680 | 0.53777545 0.63901079 0.47352642 1681 | unknown system 1682 | 1 1683 | 5.475505 0.075734 0.545831 1684 | 1.310807 8.156308 0.239304 1685 | -0.308772 -0.068005 9.443536 1686 | Li B H 1687 | 2 18 28 1688 | Direct configuration= 31 1689 | 0.92059903 0.82198593 0.20929510 1690 | 0.07940097 0.17801407 0.79070490 1691 | 0.74923211 0.87052534 0.58287818 1692 | 0.25076789 0.12947466 0.41712182 1693 | 0.67476081 0.02094926 0.73926638 1694 | 0.32523919 0.97905074 0.26073362 1695 | 0.73192167 0.88434321 0.89579579 1696 | 0.26807833 0.11565679 0.10420421 1697 | 0.54085864 0.72085840 0.92306124 1698 | 0.45914136 0.27914160 0.07693876 1699 | 0.61754701 0.60152060 0.74662674 1700 | 0.38245299 0.39847940 0.25337326 1701 | 0.58644457 0.70062107 0.57822786 1702 | 0.41355543 0.29937893 0.42177214 1703 | 0.90855585 0.85026042 0.73569212 1704 | 0.09144415 0.14973958 0.26430788 1705 | 0.83907209 0.67886623 0.83708663 1706 | 0.16092791 0.32113377 0.16291337 1707 | 0.86948963 0.66858672 0.64808342 1708 | 0.13051037 0.33141328 0.35191658 1709 | 0.51079448 0.86294433 0.57301888 1710 | 0.48920552 0.13705567 0.42698112 1711 | 0.41860637 0.68470140 0.67772064 1712 | 0.58139363 0.31529860 0.32227936 1713 | 0.82615751 0.91634740 0.46985755 1714 | 0.17384249 0.08365260 0.53014245 1715 | 0.44979941 0.04882455 0.73471249 1716 | 0.55020059 0.95117545 0.26528751 1717 | 0.75687859 0.14994988 0.72555438 1718 | 0.24312141 0.85005012 0.27444562 1719 | 0.49472471 0.88970165 0.92127562 1720 | 0.50527529 0.11029835 0.07872438 1721 | 0.82206724 0.92819011 0.99938012 1722 | 0.17793276 0.07180989 0.00061988 1723 | 0.33546150 0.73278468 0.88044810 1724 | 0.66453850 0.26721532 0.11955190 1725 | 0.54492125 0.66227594 0.03985455 1726 | 0.45507875 0.33772406 0.96014545 1727 | 0.58187872 0.46286176 0.75702293 1728 | 0.41812128 0.53713824 0.24297707 1729 | 0.95675881 0.42014707 0.40726876 1730 | 0.04324119 0.57985293 0.59273124 1731 | 0.01108202 0.41198062 0.09927404 1732 | 0.98891798 0.58801938 0.90072596 1733 | 0.88956942 0.11016801 0.27024379 1734 | 0.11043058 0.88983199 0.72975621 1735 | 0.46276744 0.36092622 0.52643338 1736 | 0.53723256 0.63907378 0.47356662 1737 | unknown system 1738 | 1 1739 | 5.474159 0.070687 0.543955 1740 | 1.302985 8.157396 0.238135 1741 | -0.311561 -0.068535 9.440525 1742 | Li B H 1743 | 2 18 28 1744 | Direct configuration= 32 1745 | 0.92064776 0.82253548 0.20923290 1746 | 0.07935224 0.17746452 0.79076710 1747 | 0.74923836 0.87041854 0.58306039 1748 | 0.25076164 0.12958146 0.41693961 1749 | 0.67538987 0.02049830 0.73935115 1750 | 0.32461013 0.97950170 0.26064885 1751 | 0.73256448 0.88412070 0.89567980 1752 | 0.26743552 0.11587930 0.10432020 1753 | 0.54090083 0.72084133 0.92310559 1754 | 0.45909917 0.27915867 0.07689441 1755 | 0.61762794 0.60139982 0.74654184 1756 | 0.38237206 0.39860018 0.25345816 1757 | 0.58651622 0.70070674 0.57820702 1758 | 0.41348378 0.29929326 0.42179298 1759 | 0.90870446 0.85019980 0.73587245 1760 | 0.09129554 0.14980020 0.26412755 1761 | 0.83876729 0.67897203 0.83697372 1762 | 0.16123271 0.32102797 0.16302628 1763 | 0.86941205 0.66861987 0.64800740 1764 | 0.13058795 0.33138013 0.35199260 1765 | 0.51077029 0.86293478 0.57300258 1766 | 0.48922971 0.13706522 0.42699742 1767 | 0.41867797 0.68467473 0.67760794 1768 | 0.58132203 0.31532527 0.32239206 1769 | 0.82615388 0.91641551 0.46996043 1770 | 0.17384612 0.08358449 0.53003957 1771 | 0.45024543 0.04910440 0.73471145 1772 | 0.54975457 0.95089560 0.26528855 1773 | 0.75623849 0.15008566 0.72558609 1774 | 0.24376151 0.84991434 0.27441391 1775 | 0.49479575 0.88987223 0.92137361 1776 | 0.50520425 0.11012777 0.07862639 1777 | 0.82194298 0.92822954 0.99931334 1778 | 0.17805702 0.07177046 0.00068666 1779 | 0.33576311 0.73266351 0.88056458 1780 | 0.66423689 0.26733649 0.11943542 1781 | 0.54491344 0.66216902 0.03988724 1782 | 0.45508656 0.33783098 0.96011276 1783 | 0.58180300 0.46281776 0.75701076 1784 | 0.41819700 0.53718224 0.24298924 1785 | 0.95680975 0.42007485 0.40719234 1786 | 0.04319025 0.57992515 0.59280766 1787 | 0.01091375 0.41194903 0.09921590 1788 | 0.98908625 0.58805097 0.90078410 1789 | 0.88914084 0.10986788 0.27016871 1790 | 0.11085916 0.89013212 0.72983129 1791 | 0.46289197 0.36091182 0.52642419 1792 | 0.53710803 0.63908818 0.47357581 1793 | unknown system 1794 | 1 1795 | 5.472157 0.063181 0.541167 1796 | 1.291355 8.159015 0.236398 1797 | -0.315707 -0.069322 9.436047 1798 | Li B H 1799 | 2 18 28 1800 | Direct configuration= 33 1801 | 0.92104542 0.82466409 0.20901458 1802 | 0.07895458 0.17533591 0.79098542 1803 | 0.74942826 0.87033749 0.58323604 1804 | 0.25057174 0.12966251 0.41676396 1805 | 0.67609873 0.02040410 0.73931034 1806 | 0.32390127 0.97959590 0.26068966 1807 | 0.73371867 0.88404935 0.89571820 1808 | 0.26628133 0.11595065 0.10428180 1809 | 0.54164491 0.72071167 0.92301682 1810 | 0.45835509 0.27928833 0.07698318 1811 | 0.61793016 0.60140191 0.74639160 1812 | 0.38206984 0.39859809 0.25360840 1813 | 0.58691829 0.70043086 0.57818091 1814 | 0.41308171 0.29956914 0.42181909 1815 | 0.90925607 0.84991739 0.73650592 1816 | 0.09074393 0.15008261 0.26349408 1817 | 0.83928028 0.67904257 0.83739938 1818 | 0.16071972 0.32095743 0.16260062 1819 | 0.86975099 0.66895336 0.64790699 1820 | 0.13024901 0.33104664 0.35209301 1821 | 0.51095495 0.86301403 0.57302186 1822 | 0.48904505 0.13698597 0.42697814 1823 | 0.41884956 0.68448314 0.67749736 1824 | 0.58115044 0.31551686 0.32250264 1825 | 0.82599852 0.91658431 0.47041902 1826 | 0.17400148 0.08341569 0.52958098 1827 | 0.45219170 0.04935928 0.73476706 1828 | 0.54780830 0.95064072 0.26523294 1829 | 0.75511726 0.14985426 0.72589689 1830 | 0.24488274 0.85014574 0.27410311 1831 | 0.49602217 0.88973411 0.92152505 1832 | 0.50397783 0.11026589 0.07847495 1833 | 0.82198179 0.92811778 0.99919768 1834 | 0.17801821 0.07188222 0.00080232 1835 | 0.33627565 0.73237894 0.88072947 1836 | 0.66372435 0.26762106 0.11927053 1837 | 0.54518808 0.66193237 0.04002685 1838 | 0.45481192 0.33806763 0.95997315 1839 | 0.58162821 0.46309916 0.75680919 1840 | 0.41837179 0.53690084 0.24319081 1841 | 0.95726574 0.41977648 0.40701628 1842 | 0.04273426 0.58022352 0.59298372 1843 | 0.01118523 0.41155875 0.09934410 1844 | 0.98881477 0.58844125 0.90065590 1845 | 0.88909243 0.10945038 0.26983409 1846 | 0.11090757 0.89054962 0.73016591 1847 | 0.46333802 0.36068021 0.52658041 1848 | 0.53666198 0.63931979 0.47341959 1849 | unknown system 1850 | 1 1851 | 5.473002 0.059312 0.539538 1852 | 1.285845 8.160560 0.234909 1853 | -0.318490 -0.070400 9.435918 1854 | Li B H 1855 | 2 18 28 1856 | Direct configuration= 34 1857 | 0.92164127 0.82782918 0.20869009 1858 | 0.07835873 0.17217082 0.79130991 1859 | 0.74971063 0.87021718 0.58349735 1860 | 0.25028937 0.12978282 0.41650265 1861 | 0.67715266 0.02026470 0.73924983 1862 | 0.32284734 0.97973530 0.26075017 1863 | 0.73543500 0.88394432 0.89577562 1864 | 0.26456500 0.11605568 0.10422438 1865 | 0.54275112 0.72051957 0.92288497 1866 | 0.45724888 0.27948043 0.07711503 1867 | 0.61837949 0.60140528 0.74616822 1868 | 0.38162051 0.39859472 0.25383178 1869 | 0.58751561 0.70002105 0.57814216 1870 | 0.41248439 0.29997895 0.42185784 1871 | 0.91007626 0.84949808 0.73744827 1872 | 0.08992374 0.15050192 0.26255173 1873 | 0.84004365 0.67914794 0.83803264 1874 | 0.15995635 0.32085206 0.16196736 1875 | 0.87025571 0.66944949 0.64775774 1876 | 0.12974429 0.33055051 0.35224226 1877 | 0.51122977 0.86313203 0.57305060 1878 | 0.48877023 0.13686797 0.42694940 1879 | 0.41910423 0.68419844 0.67733291 1880 | 0.58089577 0.31580156 0.32266709 1881 | 0.82576821 0.91683518 0.47110111 1882 | 0.17423179 0.08316482 0.52889889 1883 | 0.45508669 0.04974002 0.73485031 1884 | 0.54491331 0.95025998 0.26514969 1885 | 0.75344955 0.14950922 0.72635887 1886 | 0.24655045 0.85049078 0.27364113 1887 | 0.49784585 0.88952991 0.92175063 1888 | 0.50215415 0.11047009 0.07824937 1889 | 0.82203918 0.92795165 0.99902566 1890 | 0.17796082 0.07204835 0.00097434 1891 | 0.33703737 0.73195635 0.88097484 1892 | 0.66296263 0.26804365 0.11902516 1893 | 0.54559611 0.66158080 0.04023456 1894 | 0.45440389 0.33841920 0.95976544 1895 | 0.58136873 0.46351736 0.75650935 1896 | 0.41863127 0.53648264 0.24349065 1897 | 0.95794308 0.41933326 0.40675450 1898 | 0.04205692 0.58066674 0.59324550 1899 | 0.01158821 0.41097875 0.09953483 1900 | 0.98841179 0.58902125 0.90046517 1901 | 0.88901926 0.10882957 0.26933633 1902 | 0.11098074 0.89117043 0.73066367 1903 | 0.46400097 0.36033629 0.52681288 1904 | 0.53599903 0.63966371 0.47318712 1905 | unknown system 1906 | 1 1907 | 5.475538 0.047706 0.534652 1908 | 1.269315 8.165197 0.230440 1909 | -0.326840 -0.073635 9.435531 1910 | Li B H 1911 | 2 18 28 1912 | Direct configuration= 35 1913 | 0.92200524 0.82950308 0.20853711 1914 | 0.07799476 0.17049692 0.79146289 1915 | 0.74983608 0.87025641 0.58370260 1916 | 0.25016392 0.12974359 0.41629740 1917 | 0.67780842 0.01996643 0.73923266 1918 | 0.32219158 0.98003357 0.26076734 1919 | 0.73558693 0.88395135 0.89584628 1920 | 0.26441307 0.11604865 0.10415372 1921 | 0.54323617 0.72037000 0.92297632 1922 | 0.45676383 0.27963000 0.07702368 1923 | 0.61861199 0.60159211 0.74613494 1924 | 0.38138801 0.39840789 0.25386506 1925 | 0.58766381 0.69992371 0.57809045 1926 | 0.41233619 0.30007629 0.42190955 1927 | 0.91040886 0.84954844 0.73758512 1928 | 0.08959114 0.15045156 0.26241488 1929 | 0.84025509 0.67929074 0.83812454 1930 | 0.15974491 0.32070926 0.16187546 1931 | 0.87037959 0.66971041 0.64791177 1932 | 0.12962041 0.33028959 0.35208823 1933 | 0.51149437 0.86309544 0.57310174 1934 | 0.48850563 0.13690456 0.42689826 1935 | 0.41926196 0.68403026 0.67731472 1936 | 0.58073804 0.31596974 0.32268528 1937 | 0.82576621 0.91699856 0.47130988 1938 | 0.17423379 0.08300144 0.52869012 1939 | 0.45586106 0.04980412 0.73491805 1940 | 0.54413894 0.95019588 0.26508195 1941 | 0.75327034 0.14957449 0.72657150 1942 | 0.24672966 0.85042551 0.27342850 1943 | 0.49887512 0.88929388 0.92180740 1944 | 0.50112488 0.11070612 0.07819260 1945 | 0.82242371 0.92795675 0.99922190 1946 | 0.17757629 0.07204325 0.00077810 1947 | 0.33735715 0.73177631 0.88102855 1948 | 0.66264285 0.26822369 0.11897145 1949 | 0.54587962 0.66148847 0.04023039 1950 | 0.45412038 0.33851153 0.95976961 1951 | 0.58124966 0.46365944 0.75635764 1952 | 0.41875034 0.53634056 0.24364236 1953 | 0.95804238 0.41921141 0.40672999 1954 | 0.04195762 0.58078859 0.59327001 1955 | 0.01145734 0.41092117 0.09947473 1956 | 0.98854266 0.58907883 0.90052527 1957 | 0.88904862 0.10864238 0.26907076 1958 | 0.11095138 0.89135762 0.73092924 1959 | 0.46428067 0.36017019 0.52695757 1960 | 0.53571933 0.63982981 0.47304243 1961 | unknown system 1962 | 1 1963 | 5.479802 0.045751 0.532863 1964 | 1.267485 8.168522 0.228378 1965 | -0.330338 -0.075489 9.437626 1966 | Li B H 1967 | 2 18 28 1968 | Direct configuration= 36 1969 | 0.92310195 0.83452429 0.20807889 1970 | 0.07689805 0.16547571 0.79192111 1971 | 0.75021274 0.87037433 0.58431842 1972 | 0.24978726 0.12962567 0.41568158 1973 | 0.67977424 0.01907273 0.73918143 1974 | 0.32022576 0.98092727 0.26081857 1975 | 0.73604273 0.88397268 0.89605832 1976 | 0.26395727 0.11602732 0.10394168 1977 | 0.54469059 0.71992212 0.92325056 1978 | 0.45530941 0.28007788 0.07674944 1979 | 0.61930987 0.60215281 0.74603527 1980 | 0.38069013 0.39784719 0.25396473 1981 | 0.58810790 0.69963195 0.57793536 1982 | 0.41189210 0.30036805 0.42206464 1983 | 0.91140675 0.84970000 0.73799587 1984 | 0.08859325 0.15030000 0.26200413 1985 | 0.84088985 0.67971937 0.83840037 1986 | 0.15911015 0.32028063 0.16159963 1987 | 0.87075221 0.67049324 0.64837399 1988 | 0.12924779 0.32950676 0.35162601 1989 | 0.51228795 0.86298608 0.57325531 1990 | 0.48771205 0.13701392 0.42674469 1991 | 0.41973444 0.68352603 0.67726017 1992 | 0.58026556 0.31647397 0.32273983 1993 | 0.82576102 0.91748868 0.47193621 1994 | 0.17423898 0.08251132 0.52806379 1995 | 0.45818388 0.04999752 0.73512171 1996 | 0.54181612 0.95000248 0.26487829 1997 | 0.75273336 0.14977011 0.72720931 1998 | 0.24726664 0.85022989 0.27279069 1999 | 0.50196147 0.88858745 0.92197820 2000 | 0.49803853 0.11141255 0.07802180 2001 | 0.82357729 0.92797268 0.99981083 2002 | 0.17642271 0.07202732 0.00018917 2003 | 0.33831574 0.73123680 0.88118980 2004 | 0.66168426 0.26876320 0.11881020 2005 | 0.54672965 0.66121192 0.04021801 2006 | 0.45327035 0.33878808 0.95978199 2007 | 0.58089279 0.46408535 0.75590249 2008 | 0.41910721 0.53591465 0.24409751 2009 | 0.95833977 0.41884606 0.40665648 2010 | 0.04166023 0.58115394 0.59334352 2011 | 0.01106457 0.41074825 0.09929434 2012 | 0.98893543 0.58925175 0.90070566 2013 | 0.88913572 0.10808085 0.26827402 2014 | 0.11086428 0.89191915 0.73172598 2015 | 0.46511924 0.35967245 0.52739174 2016 | 0.53488076 0.64032755 0.47260826 2017 | unknown system 2018 | 1 2019 | 5.489815 0.041158 0.528663 2020 | 1.263186 8.176329 0.223536 2021 | -0.338555 -0.079845 9.442546 2022 | Li B H 2023 | 2 18 28 2024 | Direct configuration= 37 2025 | 0.92342790 0.83570671 0.20800040 2026 | 0.07657210 0.16429329 0.79199960 2027 | 0.75030210 0.87059130 0.58431695 2028 | 0.24969790 0.12940870 0.41568305 2029 | 0.67996540 0.01895306 0.73928504 2030 | 0.32003460 0.98104694 0.26071496 2031 | 0.73609150 0.88406935 0.89628319 2032 | 0.26390850 0.11593065 0.10371681 2033 | 0.54453190 0.71979252 0.92329108 2034 | 0.45546810 0.28020748 0.07670892 2035 | 0.61918690 0.60213590 0.74615682 2036 | 0.38081310 0.39786410 0.25384318 2037 | 0.58793565 0.69989805 0.57796394 2038 | 0.41206435 0.30010195 0.42203606 2039 | 0.91115781 0.85004689 0.73777193 2040 | 0.08884219 0.14995311 0.26222807 2041 | 0.84099558 0.67974382 0.83826806 2042 | 0.15900442 0.32025618 0.16173194 2043 | 0.87092484 0.67033947 0.64847383 2044 | 0.12907516 0.32966053 0.35152617 2045 | 0.51263719 0.86276206 0.57334771 2046 | 0.48736281 0.13723794 0.42665229 2047 | 0.41997318 0.68342783 0.67727492 2048 | 0.58002682 0.31657217 0.32272508 2049 | 0.82590900 0.91761954 0.47194030 2050 | 0.17409100 0.08238046 0.52805970 2051 | 0.45777903 0.04976629 0.73519779 2052 | 0.54222097 0.95023371 0.26480221 2053 | 0.75362234 0.15004846 0.72730280 2054 | 0.24637766 0.84995154 0.27269720 2055 | 0.50206604 0.88839440 0.92201207 2056 | 0.49793396 0.11160560 0.07798793 2057 | 0.82413984 0.92806719 0.00012185 2058 | 0.17586016 0.07193281 -0.00012185 2059 | 0.33871592 0.73115019 0.88117860 2060 | 0.66128408 0.26884981 0.11882140 2061 | 0.54706963 0.66119993 0.04020373 2062 | 0.45293037 0.33880007 0.95979627 2063 | 0.58093041 0.46422004 0.75582194 2064 | 0.41906959 0.53577996 0.24417806 2065 | 0.95837438 0.41870415 0.40665869 2066 | 0.04162562 0.58129585 0.59334131 2067 | 0.01069717 0.41088382 0.09911908 2068 | 0.98930283 0.58911618 0.90088092 2069 | 0.88873615 0.10804543 0.26810925 2070 | 0.11126385 0.89195457 0.73189075 2071 | 0.46514404 0.35960481 0.52747275 2072 | 0.53485596 0.64039519 0.47252725 2073 | unknown system 2074 | 1 2075 | 5.492483 0.038178 0.526594 2076 | 1.259463 8.177897 0.221489 2077 | -0.342216 -0.081502 9.442484 2078 | Li B H 2079 | 2 18 28 2080 | Direct configuration= 38 2081 | 0.92419390 0.83848276 0.20781685 2082 | 0.07580610 0.16151724 0.79218315 2083 | 0.75051204 0.87110071 0.58431365 2084 | 0.24948796 0.12889929 0.41568635 2085 | 0.68041401 0.01867228 0.73952837 2086 | 0.31958599 0.98132772 0.26047163 2087 | 0.73620634 0.88429646 0.89681123 2088 | 0.26379366 0.11570354 0.10318877 2089 | 0.54415943 0.71948820 0.92338607 2090 | 0.45584057 0.28051180 0.07661393 2091 | 0.61889849 0.60209621 0.74644212 2092 | 0.38110151 0.39790379 0.25355788 2093 | 0.58753174 0.70052268 0.57803110 2094 | 0.41246826 0.29947732 0.42196890 2095 | 0.91057368 0.85086101 0.73724615 2096 | 0.08942632 0.14913899 0.26275385 2097 | 0.84124353 0.67980119 0.83795748 2098 | 0.15875647 0.32019881 0.16204252 2099 | 0.87132992 0.66997861 0.64870829 2100 | 0.12867008 0.33002139 0.35129171 2101 | 0.51345663 0.86223639 0.57356476 2102 | 0.48654337 0.13776361 0.42643524 2103 | 0.42053333 0.68319742 0.67730964 2104 | 0.57946667 0.31680258 0.32269036 2105 | 0.82625639 0.91792683 0.47195004 2106 | 0.17374361 0.08207317 0.52804996 2107 | 0.45682883 0.04922325 0.73537611 2108 | 0.54317117 0.95077675 0.26462389 2109 | 0.75570890 0.15070248 0.72752291 2110 | 0.24429110 0.84929752 0.27247709 2111 | 0.50231129 0.88794126 0.92209157 2112 | 0.49768871 0.11205874 0.07790843 2113 | 0.82546047 0.92828956 0.00085246 2114 | 0.17453953 0.07171044 -0.00085246 2115 | 0.33965492 0.73094709 0.88115248 2116 | 0.66034508 0.26905291 0.11884752 2117 | 0.54786740 0.66117198 0.04017038 2118 | 0.45213260 0.33882802 0.95982962 2119 | 0.58101873 0.46453621 0.75563290 2120 | 0.41898127 0.53546379 0.24436710 2121 | 0.95845545 0.41837101 0.40666384 2122 | 0.04154455 0.58162899 0.59333616 2123 | 0.00983490 0.41120179 0.09870745 2124 | 0.99016510 0.58879821 0.90129255 2125 | 0.88779824 0.10796195 0.26772213 2126 | 0.11220176 0.89203805 0.73227787 2127 | 0.46520228 0.35944607 0.52766294 2128 | 0.53479772 0.64055393 0.47233706 2129 | unknown system 2130 | 1 2131 | 5.500487 0.029238 0.520388 2132 | 1.248292 8.182601 0.215349 2133 | -0.353198 -0.086475 9.442297 2134 | Li B H 2135 | 2 18 28 2136 | Direct configuration= 39 2137 | 0.92458478 0.83992318 0.20771762 2138 | 0.07541522 0.16007682 0.79228238 2139 | 0.75068673 0.87121230 0.58423795 2140 | 0.24931327 0.12878770 0.41576205 2141 | 0.68006108 0.01924750 0.73968385 2142 | 0.31993892 0.98075250 0.26031615 2143 | 0.73648079 0.88433270 0.89699448 2144 | 0.26351921 0.11566730 0.10300552 2145 | 0.54455231 0.71935055 0.92338132 2146 | 0.45544769 0.28064945 0.07661868 2147 | 0.61894559 0.60225296 0.74649212 2148 | 0.38105441 0.39774704 0.25350788 2149 | 0.58757064 0.70057442 0.57805676 2150 | 0.41242936 0.29942558 0.42194324 2151 | 0.91070437 0.85106615 0.73725894 2152 | 0.08929563 0.14893385 0.26274106 2153 | 0.84156896 0.67971304 0.83806962 2154 | 0.15843104 0.32028696 0.16193038 2155 | 0.87103713 0.67002794 0.64875926 2156 | 0.12896287 0.32997206 0.35124074 2157 | 0.51378920 0.86207806 0.57366229 2158 | 0.48621080 0.13792194 0.42633771 2159 | 0.42082281 0.68312123 0.67731203 2160 | 0.57917719 0.31687877 0.32268797 2161 | 0.82637961 0.91807699 0.47197738 2162 | 0.17362039 0.08192301 0.52802262 2163 | 0.45687344 0.04881202 0.73546550 2164 | 0.54312656 0.95118798 0.26453450 2165 | 0.75660129 0.15064404 0.72765822 2166 | 0.24339871 0.84935596 0.27234178 2167 | 0.50236657 0.88771504 0.92215227 2168 | 0.49763343 0.11228496 0.07784773 2169 | 0.82602742 0.92836896 0.00110189 2170 | 0.17397258 0.07163104 -0.00110189 2171 | 0.33983429 0.73086839 0.88107559 2172 | 0.66016571 0.26913161 0.11892441 2173 | 0.54829783 0.66115549 0.04016531 2174 | 0.45170217 0.33884451 0.95983469 2175 | 0.58103224 0.46457144 0.75555047 2176 | 0.41896776 0.53542856 0.24444953 2177 | 0.95845809 0.41822330 0.40668261 2178 | 0.04154191 0.58177670 0.59331739 2179 | 0.00981135 0.41110176 0.09866801 2180 | 0.99018865 0.58889824 0.90133199 2181 | 0.88768224 0.10798145 0.26753422 2182 | 0.11231776 0.89201855 0.73246578 2183 | 0.46516635 0.35928821 0.52763625 2184 | 0.53483365 0.64071179 0.47236375 2185 | unknown system 2186 | 1 2187 | 5.498169 0.027881 0.520004 2188 | 1.245782 8.177794 0.215103 2189 | -0.353227 -0.086467 9.437425 2190 | Li B H 2191 | 2 18 28 2192 | Direct configuration= 40 2193 | 0.92575977 0.84424397 0.20742101 2194 | 0.07424023 0.15575603 0.79257899 2195 | 0.75121061 0.87154715 0.58401103 2196 | 0.24878939 0.12845285 0.41598897 2197 | 0.67900445 0.02097253 0.74015031 2198 | 0.32099555 0.97902747 0.25984969 2199 | 0.73730412 0.88444182 0.89754441 2200 | 0.26269588 0.11555818 0.10245559 2201 | 0.54572999 0.71893811 0.92336728 2202 | 0.45427001 0.28106189 0.07663272 2203 | 0.61908724 0.60272320 0.74664225 2204 | 0.38091276 0.39727680 0.25335775 2205 | 0.58768743 0.70072968 0.57813380 2206 | 0.41231257 0.29927032 0.42186620 2207 | 0.91109670 0.85168159 0.73729754 2208 | 0.08890330 0.14831841 0.26270246 2209 | 0.84254470 0.67944904 0.83840622 2210 | 0.15745530 0.32055096 0.16159378 2211 | 0.87015945 0.67017559 0.64891197 2212 | 0.12984055 0.32982441 0.35108803 2213 | 0.51478619 0.86160362 0.57395504 2214 | 0.48521381 0.13839638 0.42604496 2215 | 0.42169060 0.68289304 0.67731937 2216 | 0.57830940 0.31710696 0.32268063 2217 | 0.82674944 0.91852751 0.47205957 2218 | 0.17325056 0.08147249 0.52794043 2219 | 0.45700648 0.04757866 0.73573347 2220 | 0.54299352 0.95242134 0.26426653 2221 | 0.75927709 0.15046980 0.72806476 2222 | 0.24072291 0.84953020 0.27193524 2223 | 0.50253195 0.88703661 0.92233431 2224 | 0.49746805 0.11296339 0.07766569 2225 | 0.82772795 0.92860788 0.00185058 2226 | 0.17227205 0.07139212 -0.00185058 2227 | 0.34037181 0.73063249 0.88084500 2228 | 0.65962819 0.26936751 0.11915500 2229 | 0.54958833 0.66110651 0.04015041 2230 | 0.45041167 0.33889349 0.95984959 2231 | 0.58107268 0.46467707 0.75530324 2232 | 0.41892732 0.53532293 0.24469676 2233 | 0.95846573 0.41778028 0.40673887 2234 | 0.04153427 0.58221972 0.59326113 2235 | 0.00974042 0.41080168 0.09854964 2236 | 0.99025958 0.58919832 0.90145036 2237 | 0.88733414 0.10803971 0.26697045 2238 | 0.11266586 0.89196029 0.73302955 2239 | 0.46505821 0.35881466 0.52755608 2240 | 0.53494179 0.64118534 0.47244392 2241 | unknown system 2242 | 1 2243 | 5.495589 0.026371 0.519577 2244 | 1.242987 8.172444 0.214829 2245 | -0.353258 -0.086458 9.432002 2246 | Li B H 2247 | 2 18 28 2248 | Direct configuration= 41 2249 | 0.92587139 0.84510353 0.20733039 2250 | 0.07412861 0.15489647 0.79266961 2251 | 0.75132058 0.87138975 0.58426011 2252 | 0.24867942 0.12861025 0.41573989 2253 | 0.67966484 0.02057790 0.74033255 2254 | 0.32033516 0.97942210 0.25966745 2255 | 0.73760850 0.88446418 0.89742622 2256 | 0.26239150 0.11553582 0.10257378 2257 | 0.54616472 0.71900127 0.92324716 2258 | 0.45383528 0.28099873 0.07675284 2259 | 0.61921625 0.60257758 0.74657322 2260 | 0.38078375 0.39742242 0.25342678 2261 | 0.58804205 0.70047457 0.57821556 2262 | 0.41195795 0.29952543 0.42178444 2263 | 0.91054198 0.85170392 0.73779303 2264 | 0.08945802 0.14829608 0.26220697 2265 | 0.84229274 0.67998693 0.83845929 2266 | 0.15770726 0.32001307 0.16154071 2267 | 0.87056009 0.67036244 0.64872161 2268 | 0.12943991 0.32963756 0.35127839 2269 | 0.51477235 0.86181911 0.57396134 2270 | 0.48522765 0.13818089 0.42603866 2271 | 0.42173630 0.68294636 0.67728044 2272 | 0.57826370 0.31705364 0.32271956 2273 | 0.82675749 0.91860066 0.47202440 2274 | 0.17324251 0.08139934 0.52797560 2275 | 0.45726023 0.04748164 0.73576245 2276 | 0.54273977 0.95251836 0.26423755 2277 | 0.75921442 0.15039507 0.72812462 2278 | 0.24078558 0.84960493 0.27187538 2279 | 0.50296202 0.88692228 0.92237375 2280 | 0.49703798 0.11307772 0.07762625 2281 | 0.82772965 0.92856114 0.00173165 2282 | 0.17227035 0.07143886 -0.00173165 2283 | 0.34067399 0.73052852 0.88084037 2284 | 0.65932601 0.26947148 0.11915963 2285 | 0.54982185 0.66105067 0.04016284 2286 | 0.45017815 0.33894933 0.95983716 2287 | 0.58108738 0.46480938 0.75525616 2288 | 0.41891262 0.53519062 0.24474384 2289 | 0.95906042 0.41745511 0.40658752 2290 | 0.04093958 0.58254489 0.59341248 2291 | 0.00980587 0.41067750 0.09855723 2292 | 0.99019413 0.58932250 0.90144277 2293 | 0.88744430 0.10798109 0.26690067 2294 | 0.11255570 0.89201891 0.73309933 2295 | 0.46509002 0.35876242 0.52754789 2296 | 0.53490998 0.64123758 0.47245211 2297 | unknown system 2298 | 1 2299 | 5.495589 0.026371 0.519577 2300 | 1.242987 8.172444 0.214829 2301 | -0.353258 -0.086458 9.432002 2302 | Li B H 2303 | 2 18 28 2304 | Direct configuration= 42 2305 | 0.92599600 0.84606092 0.20722946 2306 | 0.07400400 0.15393908 0.79277054 2307 | 0.75144299 0.87121446 0.58453752 2308 | 0.24855701 0.12878554 0.41546248 2309 | 0.68040010 0.02013848 0.74053552 2310 | 0.31959990 0.97986152 0.25946448 2311 | 0.73794745 0.88448914 0.89729460 2312 | 0.26205255 0.11551086 0.10270540 2313 | 0.54664884 0.71907171 0.92311339 2314 | 0.45335116 0.28092829 0.07688661 2315 | 0.61935986 0.60241541 0.74649635 2316 | 0.38064014 0.39758459 0.25350365 2317 | 0.58843686 0.70019050 0.57830662 2318 | 0.41156314 0.29980950 0.42169338 2319 | 0.90992428 0.85172868 0.73834486 2320 | 0.09007572 0.14827132 0.26165514 2321 | 0.84201236 0.68058598 0.83851838 2322 | 0.15798764 0.31941402 0.16148162 2323 | 0.87100629 0.67057062 0.64850961 2324 | 0.12899371 0.32942938 0.35149039 2325 | 0.51475701 0.86205912 0.57396836 2326 | 0.48524299 0.13794088 0.42603164 2327 | 0.42178721 0.68300576 0.67723708 2328 | 0.57821279 0.31699424 0.32276292 2329 | 0.82676647 0.91868214 0.47198524 2330 | 0.17323353 0.08131786 0.52801476 2331 | 0.45754276 0.04737363 0.73579472 2332 | 0.54245724 0.95262637 0.26420528 2333 | 0.75914460 0.15031182 0.72819128 2334 | 0.24085540 0.84968818 0.27180872 2335 | 0.50344090 0.88679501 0.92241769 2336 | 0.49655910 0.11320499 0.07758231 2337 | 0.82773153 0.92850908 0.00159920 2338 | 0.17226847 0.07149092 -0.00159920 2339 | 0.34101045 0.73041278 0.88083522 2340 | 0.65898955 0.26958722 0.11916478 2341 | 0.55008188 0.66098852 0.04017670 2342 | 0.44991812 0.33901148 0.95982330 2343 | 0.58110380 0.46495675 0.75520374 2344 | 0.41889620 0.53504325 0.24479626 2345 | 0.95972253 0.41709305 0.40641898 2346 | 0.04027747 0.58290695 0.59358102 2347 | 0.00987872 0.41053920 0.09856569 2348 | 0.99012128 0.58946080 0.90143431 2349 | 0.88756694 0.10791582 0.26682297 2350 | 0.11243306 0.89208418 0.73317703 2351 | 0.46512543 0.35870424 0.52753877 2352 | 0.53487457 0.64129576 0.47246123 2353 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # HUGELY OUTDATED !!! LOOK AT THE UP-TO-DATE PYMATGEN MANUAL FOR EXAMPLES !!! 2 | 3 | # Pymatgen_Examples 4 | Some examples of using pymatgen code to 5 | 1. construct phase diagrams 6 | 2. generate MaterialProject-compatible VASP inputs 7 | 3. read VASP outputs 8 | 4. determine thermodynamic/electrochemical stability 9 | 5. enumerate disordered structures 10 | 11 | 12 | ![alt text](https://github.com/luzihen/pymatgen_examples/blob/master/pd.jpg) 13 | 14 | ## Explanation 15 | All codes are self-explanatory. 16 | 17 | ## NO Warrenty 18 | There is NO guarantee that these codes work properly or function in the way you want them to. 19 | 20 | ## References 21 | Please cite my paper if you use these codes: 22 | 23 | - Lu, Ziheng, and Francesco Ciucci. "Metal Borohydrides as Electrolytes for Solid-State Li, Na, Mg, and Ca Batteries: A First-Principles Study." Chemistry of Materials 29.21 (2017): 9308-9319. 24 | - Lu, Ziheng, and Francesco Ciucci. "Structural origin of the superionic Na conduction in Na 2 B 10 H 10 closo-borates and enhanced conductivity by Na deficiency for high performance solid electrolytes." Journal of Materials Chemistry A 4.45 (2016): 17740-17748. 25 | - Lu, Ziheng, et al. "Defect chemistry and lithium transport in Li 3 OCl anti-perovskite superionic conductors." Physical Chemistry Chemical Physics 17.48 (2015): 32547-32555. 26 | -------------------------------------------------------------------------------- /bandeigen.py: -------------------------------------------------------------------------------- 1 | #bandata[kpoint][band]['energy'/'occupation'/'kposition'] 2 | 3 | import os.path 4 | if os.path.exists('OUTCAR'): 5 | f = open('OUTCAR',"r") #opens file with name of "test.txt" 6 | data = f.readlines() 7 | f.close() 8 | #print('OUTCAR is loaded') 9 | else: 10 | print('OUTCAR do not exist') 11 | 12 | 13 | bandata_up=[] 14 | bandata_down=[] 15 | 16 | for n, line in enumerate(data): 17 | if 'ISPIN' in line: 18 | ispin = int(line.split()[-4]) 19 | 20 | if 'E-fermi' in line: 21 | nonspinline=n 22 | if 'spin component 1' in line: 23 | spinupline=n 24 | if 'spin component 2' in line: 25 | spindownline=n 26 | if 'NBANDS' in line: 27 | nkpoints = int(line.split()[3]) #number of kpoints 28 | nbands = int(line.split()[-1]) #number of bands 29 | #print('nband') 30 | 31 | 32 | 33 | if ispin == 1: #non-spin 34 | print('non-spin-polarized VASP OUTCAR, access data from bandata') 35 | bandata=[] 36 | for ikpoint in range(1,nkpoints+1): 37 | kpoint_position_temp=data[(ikpoint-1)*(3+nbands)+nonspinline+3].split() 38 | kpoint_position=[kpoint_position_temp[-3],kpoint_position_temp[-2],kpoint_position_temp[-1]] 39 | bandkpoints_tmp=[] 40 | for iband in range(1,nbands+1): 41 | data_tmp=data[(ikpoint-1)*(3+nbands)+iband+nonspinline+4].split() #core, check the math.... 42 | occupancy_tmp=float(data_tmp[-1]) 43 | energy_tmp=float(data_tmp[-2]) 44 | bandkpoints_tmp.append({'energy':energy_tmp,'occupation':occupancy_tmp,'kposition':kpoint_position}) 45 | 46 | bandata.append(bandkpoints_tmp) 47 | 48 | 49 | 50 | 51 | if ispin == 2: #spin 52 | bandata_up=[] 53 | print('non-spin-polarized VASP OUTCAR, access data from bandata_up and bandata_down') 54 | for ikpoint in range(1,nkpoints+1): 55 | kpoint_position_temp=data[(ikpoint-1)*(3+nbands)+spinupline+2].split() 56 | kpoint_position=[kpoint_position_temp[-3],kpoint_position_temp[-2],kpoint_position_temp[-1]] 57 | bandkpoints_tmp=[] 58 | for iband in range(1,nbands+1): 59 | data_tmp=data[(ikpoint-1)*(3+nbands)+iband+spinupline+3].split() #core, check the math.... 60 | occupancy_tmp=float(data_tmp[-1]) 61 | energy_tmp=float(data_tmp[-2]) 62 | bandkpoints_tmp.append({'energy':energy_tmp,'occupation':occupancy_tmp,0:energy_tmp,1:occupancy_tmp,'kposition':kpoint_position}) 63 | 64 | bandata_up.append(bandkpoints_tmp) 65 | bandata_up=[] 66 | 67 | bandata_down=[] 68 | for ikpoint in range(1,nkpoints+1): 69 | kpoint_position_temp=data[(ikpoint-1)*(3+nbands)+spindownline+2].split() 70 | kpoint_position=[kpoint_position_temp[-3],kpoint_position_temp[-2],kpoint_position_temp[-1]] 71 | bandkpoints_tmp=[] 72 | for iband in range(1,nbands+1): 73 | data_tmp=data[(ikpoint-1)*(3+nbands)+iband+spindownline+3].split() #core, check the math.... 74 | occupancy_tmp=float(data_tmp[-1]) 75 | energy_tmp=float(data_tmp[-2]) 76 | bandkpoints_tmp.append({'energy':energy_tmp,'occupation':occupancy_tmp,0:energy_tmp,1:occupancy_tmp,'kposition':kpoint_position}) 77 | 78 | bandata_down.append(bandkpoints_tmp) 79 | 80 | 81 | print('access band info with the following syntex') 82 | print('bandata(_up/down)[kpoint][band]['energy'/'occupation'/'kposition']') 83 | -------------------------------------------------------------------------------- /enumerate_ordering.py: -------------------------------------------------------------------------------- 1 | from pymatgen import Structure 2 | from pymatgen.symmetry.analyzer import SpacegroupAnalyzer 3 | from pymatgen.transformations.advanced_transformations import EnumerateStructureTransformation 4 | from pymatgen.io.vasp.sets import batch_write_input, MPRelaxSet 5 | from pymatgen.io.vasp.sets import batch_write_input, MPRelaxSet 6 | 7 | structure = Structure.from_file("1.cif") 8 | 9 | structure[0]={"Fe2+":1/3,"Li+":2/3} 10 | structure[1]={"Fe2+":1/3,"Li+":2/3} 11 | structure[2]={"Fe2+":1/3,"Li+":2/3} 12 | structure[3]={"S2-":1} 13 | structure[4]={"O2-":1} 14 | structure 15 | 16 | structure.make_supercell([2,2,2]) 17 | structure 18 | 19 | 20 | enum = EnumerateStructureTransformation() 21 | enumerated = enum.apply_transformation(structure, return_ranked_list=100) # return no more than 100 structures 22 | structures = [d["structure"] for d in enumerated] 23 | print("%d structures returned." % len(structures)) 24 | 25 | from pymatgen.analysis.energy_models import EwaldElectrostaticModel 26 | ed=EwaldElectrostaticModel() 27 | #ed.get_energy(structures[1]) 28 | 29 | structures20=structures[:20] 30 | batch_write_input(elect_stru, vasp_input_set=MPRelaxSet) 31 | 32 | # elect_stru=structures20=structures[::10] 33 | 34 | # for st in elect_stru: 35 | # print(ed.get_energy(st)) 36 | 37 | 38 | # from pymatgen.transformations.standard_transformations import PartialRemoveSpecieTransformation 39 | # vac_list=[] 40 | 41 | # for ii in range (1,11): 42 | # strut=structures[ii] 43 | # temp=[] 44 | # for noLi in range(0,17): 45 | # Pd_mv = PartialRemoveSpecieTransformation("Li+", noLi/16, algo=0) 46 | # temp.append(Pd_mv.apply_transformation(strut, return_ranked_list=5)) 47 | # print(noLi) 48 | 49 | # vac_list.append(temp) 50 | 51 | 52 | # defect_strs=[] 53 | # iii=1 54 | # for start in vac_list: 55 | # temp=[] 56 | 57 | # for no_Li in start: 58 | # for count in no_Li: 59 | # temp.append(count["structure"]) 60 | 61 | 62 | # defect_strs.append(temp) 63 | # iii=iii+1 64 | # batch_write_input(temp, vasp_input_set=MPRelaxSet,output_dir="start"+str(iii)) 65 | # print(iii) 66 | 67 | 68 | 69 | 70 | 71 | 72 | # # 73 | # for x in range(0,24): 74 | # structure[x]={"Fe2+":1/3,"Li+":15/24} 75 | -------------------------------------------------------------------------------- /generate_vaspinput.py: -------------------------------------------------------------------------------- 1 | #http://pymatgen.org/examples.html 2 | from pymatgen.core import * 3 | from pymatgen.io.vasp.sets import * 4 | from pymatgen import Lattice, Structure, Molecule 5 | from pymatgen.io.vasp.sets import MPRelaxSet 6 | 7 | from pymatgen import MPRester, Composition, Element 8 | from pymatgen.io.vasp import Vasprun 9 | from pymatgen.phasediagram.maker import PhaseDiagram, CompoundPhaseDiagram 10 | from pymatgen.phasediagram.analyzer import PDAnalyzer 11 | from pymatgen.phasediagram.plotter import PDPlotter 12 | from pymatgen.entries.computed_entries import ComputedEntry 13 | from pymatgen.entries.compatibility import MaterialsProjectCompatibility 14 | from pymatgen.util.plotting_utils import get_publication_quality_plot 15 | from pymatgen.phasediagram.maker import * 16 | import json 17 | import re 18 | import palettable 19 | import matplotlib as mpl 20 | 21 | def get_most_stable_entry(formula,all_entries): 22 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 23 | relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom) 24 | return relevant_entries[0] 25 | 26 | def get_comp_entries(formula,all_entries): 27 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 28 | return relevant_entries 29 | 30 | def find_entry_index(formula,all_entries): 31 | entry_index = [all_entries.index(entry) for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 32 | return entry_index 33 | 34 | #rester = MPRester('5TxDLF4Iwa7rGcAl') #Generate your own key from materials project.. 35 | #mp_entries = rester.get_entries_in_chemsys(["Li", "Fe", "O","S"]) 36 | 37 | 38 | 39 | structure = Structure.from_file("LMO.cif") 40 | v = MPRelaxSet(structure) 41 | v.write_input("MyInputFiles") 42 | 43 | #or use the following to generate a list of input 44 | # ciflist = ['1.cif', '2.cif', '3.cif'] 45 | # structures=[] 46 | # for x in ciflist: 47 | # structures.append(Structure.from_file(x)) 48 | 49 | # batch_write_input(structures, vasp_input_set=MPRelaxSet, output_dir="vasp_inputs") 50 | 51 | -------------------------------------------------------------------------------- /pd.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/luzihen/pymatgen_examples/77c2b5bd5b71e9bad4ae1bf3026b0c88b7f2e32e/pd.jpg -------------------------------------------------------------------------------- /phasediagram.py: -------------------------------------------------------------------------------- 1 | #http://pymatgen.org/examples.html 2 | from pymatgen.core import * 3 | from pymatgen.io.vasp.sets import * 4 | from pymatgen import Lattice, Structure, Molecule 5 | from pymatgen.io.vasp.sets import MPRelaxSet 6 | 7 | from pymatgen import MPRester, Composition, Element 8 | from pymatgen.io.vasp import Vasprun 9 | from pymatgen.analysis.phase_diagram import CompoundPhaseDiagram, GrandPotentialPhaseDiagram, PDPlotter, PhaseDiagram 10 | import palettable 11 | import matplotlib as mpl 12 | 13 | 14 | rester = MPRester('5TxDLF4Iwa7rGcAl') #Generate your own key from materials project.. 15 | mp_entries = rester.get_entries_in_chemsys(["Li", "Fe", "O","S"]) 16 | 17 | 18 | 19 | pd = PhaseDiagram(mp_entries) 20 | plotter = PDPlotter(pd) 21 | plotter.show() 22 | -------------------------------------------------------------------------------- /read_vaspoutput.py: -------------------------------------------------------------------------------- 1 | #http://pymatgen.org/examples.html 2 | from pymatgen.core import * 3 | from pymatgen.io.vasp.sets import * 4 | from pymatgen import Lattice, Structure, Molecule 5 | from pymatgen.io.vasp.sets import MPRelaxSet 6 | 7 | from pymatgen import MPRester, Composition, Element 8 | from pymatgen.io.vasp import Vasprun 9 | from pymatgen.phasediagram.maker import PhaseDiagram, CompoundPhaseDiagram 10 | from pymatgen.phasediagram.analyzer import PDAnalyzer 11 | from pymatgen.phasediagram.plotter import PDPlotter 12 | from pymatgen.entries.computed_entries import ComputedEntry 13 | from pymatgen.entries.compatibility import MaterialsProjectCompatibility 14 | from pymatgen.util.plotting_utils import get_publication_quality_plot 15 | from pymatgen.phasediagram.maker import * 16 | import json 17 | import re 18 | import palettable 19 | import matplotlib as mpl 20 | 21 | def get_most_stable_entry(formula,all_entries): 22 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 23 | relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom) 24 | return relevant_entries[0] 25 | 26 | def get_comp_entries(formula,all_entries): 27 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 28 | return relevant_entries 29 | 30 | def find_entry_index(formula,all_entries): 31 | entry_index = [all_entries.index(entry) for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 32 | return entry_index 33 | 34 | 35 | vasprun = Vasprun("vasprun.xml") 36 | entry = vasprun.get_computed_entry(inc_structure=True) 37 | 38 | 39 | 40 | compatibility = MaterialsProjectCompatibility() 41 | entry = compatibility.process_entry(entry) 42 | #entries = compatibility.process_entries([entry] + mp_entries) -------------------------------------------------------------------------------- /voltage_decomposition.py: -------------------------------------------------------------------------------- 1 | #http://pymatgen.org/examples.html 2 | from pymatgen.core import * 3 | from pymatgen.io.vasp.sets import * 4 | from pymatgen import Lattice, Structure, Molecule 5 | from pymatgen.io.vasp.sets import MPRelaxSet 6 | 7 | from pymatgen import MPRester, Composition, Element 8 | from pymatgen.io.vasp import Vasprun 9 | from pymatgen.phasediagram.maker import PhaseDiagram, CompoundPhaseDiagram 10 | from pymatgen.phasediagram.analyzer import PDAnalyzer 11 | from pymatgen.phasediagram.plotter import PDPlotter 12 | from pymatgen.entries.computed_entries import ComputedEntry 13 | from pymatgen.entries.compatibility import MaterialsProjectCompatibility 14 | from pymatgen.util.plotting_utils import get_publication_quality_plot 15 | from pymatgen.phasediagram.maker import * 16 | import json 17 | import re 18 | import palettable 19 | import matplotlib as mpl 20 | 21 | def get_most_stable_entry(formula,all_entries): 22 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 23 | relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom) 24 | return relevant_entries[0] 25 | 26 | def get_comp_entries(formula,all_entries): 27 | relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 28 | return relevant_entries 29 | 30 | def find_entry_index(formula,all_entries): 31 | entry_index = [all_entries.index(entry) for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula] 32 | return entry_index 33 | 34 | rester = MPRester('5TxDLF4Iwa7rGcAl') #Generate your own key from materials project.. 35 | mp_entries = rester.get_entries_in_chemsys(["Li", "Fe", "O","S"]) 36 | 37 | pd = PhaseDiagram(mp_entries) 38 | plotter = PDPlotter(pd) 39 | analyzer = PDAnalyzer(pd) 40 | 41 | 42 | li_entries = [e for e in mp_entries if e.composition.reduced_formula == "Li"] 43 | uli0 = min(li_entries, key=lambda e: e.energy_per_atom).energy_per_atom 44 | 45 | el_profile = analyzer.get_element_profile(Element("Li"), Composition("Li2FeSO")) 46 | for i, d in enumerate(el_profile): 47 | voltage = -(d["chempot"] - uli0) 48 | print("Voltage: %s V" % voltage) 49 | print(d["reaction"]) 50 | print("") --------------------------------------------------------------------------------