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LiNiO4P_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiNiO4P
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9975
Chi20.0183
Rwp/Wr4.9081
Statusaccepted
Valid Structures27
Candidates199
Total Time38m 50.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs53
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
-------------------------------------------------------------------------------------------------------- 1 1 148 478.3 0.0002 123 3 0.017 4.845 23.533 2 3 159 478.3 0.0002 879 12 0.082 4.845 23.533 3 1 29 337.6 0.0205 210 16 0.233 4.198 23.533 3.417 4 1 37 633.4 0.0275 182 9 0.257 9.596 13.620 4.847 5 1 37 633.4 0.0275 182 9 0.257 13.620 9.596 4.847 6 3 20 633.4 0.0072 534 12 0.294 9.596 13.620 4.847 7 3 36 633.4 0.0072 546 12 0.297 13.620 9.596 4.847 8 1 56 634.5 0.0131 182 24 0.301 9.579 13.667 4.847 9 1 56 634.5 0.0131 182 24 0.301 13.667 9.579 4.847 10 1 61 741.4 0.0083 273 23 0.327 4.875 31.377 4.847 11 1 61 741.4 0.0083 273 23 0.327 31.377 4.847 4.875 12 1 61 741.4 0.0083 273 23 0.327 4.847 4.875 31.377 13 3 60 634.5 0.0067 495 22 0.364 13.667 9.579 4.847 14 6 38 500.1 0.0271 540 9 0.390 23.533 8.397 2.531 15 3 17 293.2 0.0181 585 21 0.393 2.967 23.533 4.198 16 3 17 293.2 0.0181 597 21 0.397 23.533 4.198 2.967 17 1 56 727.5 0.0223 189 23 0.399 6.843 15.558 6.833 18 1 56 727.5 0.0223 189 23 0.399 15.558 6.843 6.833 19 3 17 337.6 0.0193 612 18 0.411 23.533 4.198 3.417 20 3 17 337.6 0.0204 606 18 0.418 3.417 23.533 4.198 21 6 38 500.1 0.0271 720 9 0.451 23.533 2.531 8.397 22 6 59 293.2 0.0197 900 19 0.480 4.198 2.967 23.533 23 3 36 633.4 0.0275 594 10 0.486 9.596 13.620 4.847 24 6 59 293.2 0.0197 936 19 0.490 2.967 4.198 23.533 25 3 60 634.5 0.0131 507 23 0.493 9.579 13.667 4.847 26 6 141 1276.1 0.0118 612 10 0.499 9.687 13.598 27 6 59 337.6 0.0205 924 17 0.503 4.198 3.417 23.533 28 3 60 741.4 0.0083 714 21 0.506 4.847 4.875 31.377 29 6 59 337.6 0.0205 942 17 0.508 3.417 4.198 23.533 30 6 52 634.5 0.0067 966 23 0.520 9.579 4.847 13.667 31 3 17 390.7 0.0286 420 27 0.520 7.835 3.417 14.595 32 1 56 741.4 0.0330 273 20 0.530 4.875 4.847 31.377 33 3 17 289.6 0.0379 438 29 0.530 3.796 15.689 4.863 34 3 17 289.6 0.0379 444 29 0.534 4.863 15.689 3.796 35 3 20 735.3 0.0211 576 14 0.541 15.828 9.585 4.847 36 7 57 337.6 0.0205 1195 16 0.556 23.533 4.198 3.417 37 3 17 259.2 0.0740 321 30 0.570 7.844 4.835 6.833 38 3 17 259.2 0.0740 333 30 0.581 7.844 6.833 4.835 39 3 60 741.4 0.0083 795 26 0.591 4.875 31.377 4.847 40 6 59 259.2 0.0740 384 30 0.624 6.833 4.835 7.844 41 3 60 727.5 0.0203 531 23 0.645 6.833 15.558 6.843 42 3 60 727.5 0.0223 504 23 0.652 15.558 6.843 6.833 43 6 59 259.2 0.0740 420 30 0.652 4.835 6.833 7.844 44 6 52 634.5 0.0133 882 25 0.682 4.847 13.667 9.579 45 6 52 634.5 0.0131 906 25 0.686 4.847 9.579 13.667 46 6 52 634.5 0.0133 990 24 0.709 13.667 4.847 9.579 47 6 52 741.4 0.0083 1566 24 0.799 31.377 4.847 4.875 48 6 38 553.7 0.0595 696 16 0.833 15.689 8.266 4.270 49 6 38 553.7 0.0595 816 16 0.902 15.689 4.270 8.266 50 6 52 727.5 0.0223 918 25 0.916 6.833 15.558 6.843 51 6 52 727.5 0.0203 1026 25 0.933 15.558 6.843 6.833 52 6 181 1113.2 0.0445 1230 25 1.729 15.763 5.173 53 6 180 1113.2 0.0445 1230 25 1.729 15.763 5.173 [Pair 1/53] vol=478.3 ų, spg=148, dims= 4.845 23.533: 1 WP choices. WP #1: spg=148, count=11, dof=7, n_wps=5, wyckoff=[['6c'], ['6c'], ['18f', '6c'], ['6c']] ID 1-3: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.493, -4.583, 0.190, 0.074 ID 2-16: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.479, -5.011, 0.037, 0.085 ID 3-29: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.943, -6.253, 0.001, 0.071 4.908, 0.997, 0.018, -0.5, 8.6s [best-energy-ok] ID 4-33: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.869, -5.338, 0.117, 0.096 29.496, 0.909, 0.663, -10.6, 6.8s ID 5-35: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.637, -5.406, 0.073, 0.094 ID 6-37: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.889, -4.429, 0.089, 0.084 30.819, 0.901, 0.723, -11.1, 5.2s ID 7-38: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.526, -4.254, 0.101, 0.083 ID 8-41: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.533, -5.595, 0.070, 0.156 ID 9-42: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.497, -4.059, 0.093, 0.095 ID 10-43: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.462, -5.251, 0.186, 0.074 ID 11-63: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.430, -5.165, 0.151, 0.072 ID 12-64: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.397, -5.346, 0.119, 0.073 ID 13-65: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.368, -5.960, 0.096, 0.092 ID 14-67: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.803, -5.224, 0.073, 0.077 36.632, 0.860, 1.022, -13.6, 5.8s ID 15-71: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.869, -4.370, 0.040, 0.092 33.488, 0.883, 0.854, -12.2, 6.9s ID 16-76: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.454, -4.467, 0.059, 0.084 ID 17-80: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.792, -4.487, 0.139, 0.099 35.547, 0.868, 0.962, -13.1, 6.4s ID 18-81: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.870, -5.175, 0.154, 0.078 36.370, 0.862, 1.008, -13.5, 6.3s ID 19-88: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.343, -5.157, 0.001, 0.093 ID 20-90: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.409, -6.186, 0.044, 0.097 ID 21-96: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.766, -5.991, 0.034, 0.077 37.106, 0.856, 1.049, -13.8, 8.2s ID 22-98: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.799, -4.483, 0.084, 0.075 29.281, 0.910, 0.653, -10.5, 5.0s ID 23-99: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.807, -5.341, 0.091, 0.083 36.696, 0.859, 1.026, -13.6, 5.6s ID 24-102: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.539, -4.267, 0.004, 0.084 ID 25-103: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.623, -5.407, 0.075, 0.094 ID 26-104: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.535, -4.114, 0.012, 0.091 ID 27-110: * 42 9 148 R-3 3.35 6c 6c 18f 6c 6c , vol=478.3 ų 0.594, -4.943, 0.037, 0.078 Metrics: Wr=4.9081, R2=0.9975, Chi2=0.0183, score=-0.4707, accepted=True, E=-6.2529, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.9081, R2=0.9975, Chi2=0.0183 Best structure saved to 0510/cifs/Match_LiNiO4P_148.cif Accepted solution: spg=148, Wr=4.9081, R2=0.9975, Chi2=0.0183, score=-0.4707, E=-6.2529, dE=0.0000, Good fit found early: spg=148, R2=0.9975, Chi2=0.0183, dE_global=0.0000. Stopping search after pair 1/53 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 58.2s 2) Structure inference: 28m 52.2s Total: 38m 50.4s Best solution: spg=148, Wr=4.9081, R2=0.9975, Chi2=0.0183, score=-0.4707, E=-6.2529, dE=0.0000, Return best result in spg=148. Best inferred-SG score observed: -0.4707