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LiMnO2_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiMnO2
Crystal Systemorthorhombic
Input SG58
Solved SG58
R20.9903
Chi20.0928
Rwp/Wr9.5636
Statusaccepted
Valid Structures10
Candidates231
Total Time13m 19.4s
Search Details
Phase 1 SGs157
Phase 2 Pairs109
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
43 1 19 152.6 0.0025 60 29 0.308 5.676 5.148 5.221 44 2 47 152.6 0.0025 60 29 0.308 5.676 5.148 5.221 45 2 47 152.6 0.0025 60 29 0.308 5.148 5.676 5.221 46 1 18 152.6 0.0025 60 29 0.308 5.148 5.221 5.676 47 2 47 152.6 0.0025 60 29 0.308 5.148 5.221 5.676 48 1 31 152.5 0.0012 120 26 0.314 2.838 10.439 5.147 49 3 62 152.5 0.0012 125 26 0.321 10.439 5.147 2.838 50 2 59 152.5 0.0012 130 26 0.327 2.838 5.147 10.439 51 2 38 304.8 0.0005 240 15 0.342 5.217 5.677 10.293 52 3 62 152.5 0.0012 152 26 0.354 10.439 2.838 5.147 53 3 51 152.6 0.0025 85 29 0.367 5.676 5.148 5.221 54 5 57 304.8 0.0005 350 15 0.413 5.217 5.677 10.293 55 1 16 305.1 0.0025 96 16 0.416 10.441 10.297 2.838 56 5 57 304.8 0.0005 455 15 0.471 5.217 10.293 5.677 57 2 20 305.1 0.0025 172 16 0.557 10.441 10.297 2.838 58 1 29 305.1 0.0025 176 16 0.563 10.441 2.838 10.297 59 1 19 305.1 0.0025 176 16 0.563 10.441 10.297 2.838 60 4 26 152.5 0.0012 454 26 0.611 2.838 5.147 10.439 61 1 12 247.9 0.0450 45 9 0.628 5.224 5.147 10.730 59.230 62 2 38 305.1 0.0025 252 16 0.674 2.838 10.441 10.297 63 4 26 152.6 0.0025 310 29 0.701 5.148 5.221 5.676 64 5 57 305.1 0.0025 378 16 0.826 2.838 10.441 10.297 65 2 53 152.5 0.0337 84 19 0.848 2.838 10.439 5.147 66 3 51 152.5 0.0337 89 23 0.957 2.838 10.439 5.147 67 2 5 145.9 0.1084 122 7 1.010 6.092 5.147 5.703 54.690 68 1 12 356.6 0.0505 123 7 1.168 5.174 5.217 13.267 84.670 69 1 12 388.3 0.0271 132 12 1.254 15.663 4.987 5.415 66.620 70 1 12 356.3 0.0593 123 8 1.319 5.178 5.217 13.739 73.730 71 4 26 152.5 0.0337 230 23 1.538 10.439 5.147 2.838 72 4 8 145.9 0.1084 322 7 1.640 6.092 5.147 5.703 54.690 73 2 8 247.9 0.0450 320 9 1.676 5.224 5.147 10.730 59.230 74 1 33 305.1 0.0211 176 28 1.735 10.297 10.441 2.838 75 1 12 595.0 0.0475 108 12 1.758 5.871 20.321 4.991 87.710 76 1 29 305.1 0.0211 176 30 1.794 10.297 10.441 2.838 77 14 12 145.9 0.1084 450 7 1.939 6.092 5.147 5.703 54.690 78 1 12 550.1 0.0360 300 7 1.978 5.230 5.147 20.835 78.730 79 1 96 460.7 0.0398 128 20 1.995 5.203 17.022 80 1 63 804.8 0.0193 160 20 2.205 14.970 10.304 5.217 81 1 12 600.7 0.0514 240 8 2.260 18.264 13.234 2.574 74.900 82 2 12 447.8 0.0275 439 10 2.274 5.379 5.147 18.694 59.890 83 2 12 476.5 0.0482 298 10 2.417 9.200 20.125 2.637 77.400 84 2 12 460.0 0.0194 550 13 2.531 10.008 2.702 20.153 57.580 85 2 15 493.1 0.0731 252 9 2.547 5.218 10.307 9.592 72.860 86 1 58 534.4 0.0340 196 23 2.668 10.448 10.291 4.971 87 3 62 305.1 0.0211 426 28 2.699 10.297 2.838 10.441 88 3 12 488.0 0.0455 380 10 2.699 6.239 16.810 4.654 89.170 89 1 63 823.9 0.0635 116 17 2.833 19.066 5.441 7.942 90 1 63 848.2 0.0157 416 16 3.023 5.217 32.604 4.987 91 2 64 962.7 0.0457 294 8 3.023 17.854 5.209 10.351 92 2 64 962.7 0.0457 314 8 3.124 17.854 10.351 5.209 93 2 64 848.2 0.0173 714 9 3.159 5.217 32.604 4.987 94 2 12 462.0 0.0492 421 14 3.331 5.357 5.428 17.124 68.110 95 5 57 305.1 0.0211 610 30 3.339 10.441 10.297 2.838 96 3 12 493.1 0.0598 470 10 3.366 5.218 10.307 9.592 72.860 97 2 64 1029.1 0.0323 318 12 3.400 19.144 10.444 5.147 98 2 64 962.7 0.0457 392 8 3.491 10.351 5.209 17.854 99 2 64 949.2 0.0170 498 16 3.618 5.147 10.062 18.327 100 2 64 962.7 0.0457 440 8 3.698 10.351 17.854 5.209 101 2 64 962.7 0.0457 510 8 3.982 5.209 17.854 10.351 102 4 62 459.7 0.0256 1316 19 5.223 5.217 2.839 31.043 103 4 55 459.7 0.0234 1456 19 5.298 5.217 31.043 2.839 104 4 55 459.7 0.0234 1456 19 5.298 31.043 5.217 2.839 105 1 63 815.7 0.0909 296 21 5.747 4.971 20.969 7.826 106 4 62 459.7 0.0215 1316 27 5.767 31.043 2.839 5.217 107 4 62 459.7 0.0515 1238 15 5.996 31.043 5.217 2.839 108 4 55 459.7 0.0534 1360 18 6.945 2.839 31.043 5.217 109 4 55 459.7 0.0534 1360 18 6.945 31.043 2.839 5.217 [Pair 1/109] vol=76.2 ų, spg=58, dims= 5.147 5.217 2.838: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-2: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.891, -6.406, 0.065, 0.071 42.404, 0.809, 1.825, -16.1, 9.4s [best-energy-ok] ID 2-3: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.942, -6.571, 0.001, 0.076 9.564, 0.990, 0.093, -2.4, 2.9s [best-energy-ok] ID 3-4: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.942, -6.571, 0.001, 0.091 9.566, 0.990, 0.093, -2.4, 2.8s ID 4-5: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.942, -6.571, 0.006, 0.087 9.619, 0.990, 0.094, -2.4, 3.0s ID 5-6: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.891, -6.406, 0.068, 0.085 42.413, 0.809, 1.826, -16.1, 3.5s ID 6-9: * 8 5 58 Pnnm 4.09 2d 2b 4g , vol=76.2 ų 0.942, -6.571, 0.006, 0.087 9.619, 0.990, 0.094, -2.4, 3.1s Metrics: Wr=9.5636, R2=0.9903, Chi2=0.0928, score=-2.3586, accepted=True, E=-6.5710, dE=0.0005 Final refinement results: Wr=9.5636, R2=0.9903, Chi2=0.0928 Best structure saved to 0510/cifs/Match_LiMnO2_58.cif Accepted solution: spg=58, Wr=9.5636, R2=0.9903, Chi2=0.0928, score=-2.3586, E=-6.5710, dE=0.0005, Good fit found for spg=58, but skipping early stop because only 6 structures have been explored [Pair 2/109] vol=76.2 ų, spg=17, dims= 5.147 2.838 5.217: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2c'], ['2d', '2b']] ID 7-1: * 8 7 17 P2221 4.09 2a 2c 2d 2b , vol=76.2 ų 0.393, -5.510, 0.213, 0.061 ID 8-2: * 8 7 17 P2221 4.09 2a 2c 2d 2b , vol=76.2 ų 0.500, -5.186, 0.168, 0.069 ID 9-3: * 8 7 17 P2221 4.09 2a 2c 2d 2b , vol=76.2 ų 0.510, -5.883, 0.068, 0.022 ID 10-4: * 8 7 17 P2221 4.09 2a 2c 2d 2b , vol=76.2 ų 0.459, -4.192, 0.100, 0.096 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 54.8s 2) Structure inference: 1m 24.6s Total: 13m 19.4s Best solution: spg=58, Wr=9.5636, R2=0.9903, Chi2=0.0928, score=-2.3586, E=-6.5710, dE=0.0005, Return best result in spg=58. Best inferred-SG score observed: -2.3586