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IrV_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIrV
Crystal Systemtetragonal
Input SG123
Solved SG129
R20.9983
Chi20.0184
Rwp/Wr4.1078
Statusaccepted
Valid Structures10
Candidates101
Total Time7m 21.7s
Search Details
Phase 1 SGs120
Phase 2 Pairs56
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
25 1 152 96.6 0.0264 6 8 0.574 3.176 11.060 26 2 189 96.6 0.0264 6 8 0.574 3.176 11.060 27 2 139 446.2 0.0002 42 15 0.610 7.779 7.373 28 1 141 446.1 0.0003 38 14 0.686 5.500 14.747 29 2 84 223.1 0.0003 54 28 0.804 5.500 7.373 30 4 140 446.2 0.0002 84 15 0.862 7.779 7.373 31 4 140 446.1 0.0003 60 14 0.862 5.500 14.747 32 1 156 152.8 0.0014 50 16 0.887 5.498 5.835 33 2 139 446.1 0.0003 66 14 0.905 5.500 14.747 34 3 88 446.1 0.0003 96 14 1.091 5.500 14.747 35 1 187 96.6 0.0264 22 8 1.099 3.176 11.060 36 1 161 648.3 0.0006 68 9 1.190 9.530 8.242 37 1 144 96.6 0.0264 34 8 1.367 3.176 11.060 38 2 166 648.3 0.0006 112 9 1.528 9.530 8.242 39 1 183 96.6 0.0264 44 8 1.555 3.176 11.060 40 1 160 648.3 0.0006 128 9 1.633 9.530 8.242 41 1 156 96.6 0.0264 66 8 1.904 3.176 11.060 42 1 186 467.1 0.0016 48 27 2.027 11.665 3.964 43 2 139 478.2 0.0061 34 12 2.035 11.658 3.519 44 1 186 457.6 0.0008 80 30 2.075 9.527 5.822 45 1 156 215.8 0.0044 208 13 3.086 4.257 13.751 46 4 140 478.2 0.0061 132 10 3.689 11.658 3.519 47 2 176 648.3 0.0007 248 30 4.176 9.530 8.241 48 1 160 612.4 0.0167 70 11 4.744 11.000 5.844 49 1 186 430.4 0.0264 48 23 5.598 12.771 3.047 50 1 186 288.4 0.0816 60 25 8.373 7.373 6.125 51 2 141 673.5 0.0393 104 11 8.541 5.534 21.988 52 1 186 450.8 0.0381 112 26 10.750 8.401 7.374 53 1 186 430.5 0.0793 144 27 16.262 7.374 9.141 54 2 176 650.4 0.0386 200 26 17.342 5.981 20.994 55 1 186 404.0 0.0759 322 17 18.560 4.492 23.121 56 2 176 678.6 0.0268 348 25 19.799 14.749 3.602 [Pair 1/56] vol=27.9 ų, spg=123, dims= 2.750 3.687: 3 WP choices. WP #1: spg=123, count=2, dof=0, n_wps=2, wyckoff=[['1a'], ['1c']] WP #2: spg=123, count=5, dof=0, n_wps=2, wyckoff=[['1b'], ['1a']] WP #3: spg=123, count=51, dof=0, n_wps=2, wyckoff=[['1d'], ['1a']] ID 1-1: * 2 2 123 P4/mmm 14.48 1d 1a , vol=27.9 ų 0.981, -9.481, 0.005, 0.000 4.108, 0.998, 0.018, -0.1, 7.8s [best-energy-ok] Metrics: Wr=4.1078, R2=0.9983, Chi2=0.0184, score=-0.1494, accepted=True, E=-9.4813, dE=0.0000 Final refinement results: Wr=4.1078, R2=0.9983, Chi2=0.0184 Best structure saved to 0510/cifs/Match_IrV_123.cif Accepted solution: spg=123, Wr=4.1078, R2=0.9983, Chi2=0.0184, score=-0.1494, E=-9.4813, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 1 structures have been explored [Pair 2/56] vol=27.9 ų, spg=99, dims= 2.750 3.687: 1 WP choices. WP #1: spg=99, count=1, dof=2, n_wps=2, wyckoff=[['1a'], ['1b']] ID 2-1: * 2 4 99 P4mm 14.48 1a 1b , vol=27.9 ų 0.981, -9.482, 0.003, 0.001 4.124, 0.998, 0.019, -0.2, 1.9s [best-energy-ok] ID 3-2: * 2 4 99 P4mm 14.48 1a 1b , vol=27.9 ų 0.981, -9.482, 0.003, 0.001 4.124, 0.998, 0.019, -0.2, 2.3s ID 4-3: * 2 4 99 P4mm 14.48 1a 1b , vol=27.9 ų 0.981, -9.482, 0.003, 0.001 4.124, 0.998, 0.019, -0.2, 2.1s ID 5-6: * 2 4 99 P4mm 14.48 1a 1b , vol=27.9 ų 0.981, -9.482, 0.003, 0.001 4.126, 0.998, 0.019, -0.2, 2.1s Metrics: Wr=4.1245, R2=0.9983, Chi2=0.0186, score=-0.1561, accepted=True, E=-9.4821, dE=0.0000 Final refinement results: Wr=4.1245, R2=0.9983, Chi2=0.0186 Best structure saved to 0510/cifs/Match_IrV_99.cif Accepted solution: spg=99, Wr=4.1245, R2=0.9983, Chi2=0.0186, score=-0.1561, E=-9.4821, dE=0.0000, Good fit found for spg=99, but skipping early stop because only 5 structures have been explored [Pair 3/56] vol=55.8 ų, spg=131, dims= 2.750 7.373: 4 WP choices. WP #1: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2e'], ['2c']] ID 6-1: * 4 2 131 P42/mmc 14.48 2e 2c , vol=55.8 ų 0.853, -8.564, 0.294, 0.000 37.126, 0.859, 1.506, -13.9, 26.1s WP #2: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['2e']] WP #3: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2b'], ['2c']] WP #4: spg=131, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['2b']] ID 7-1: * 4 2 131 P42/mmc 14.48 2c 2b , vol=55.8 ų 0.342, 8.962, 0.288, 0.000 [Pair 4/56] vol=83.7 ų, spg=123, dims= 2.751 11.060: 1 WP choices. WP #1: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['2e', '1a'], ['2f', '1b']] [Pair 5/56] vol=55.8 ų, spg=123, dims= 3.889 3.687: 2 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=2, wyckoff=[['2g'], ['2h']] WP #2: spg=123, count=4, dof=2, n_wps=2, wyckoff=[['2h'], ['2h']] [Pair 6/56] vol=55.8 ų, spg=129, dims= 3.889 3.687: 3 WP choices. WP #1: spg=129, count=20, dof=2, n_wps=2, wyckoff=[['2c'], ['2c']] WP #2: spg=129, count=18, dof=1, n_wps=2, wyckoff=[['2a'], ['2c']] ID 8-1: * 4 3 129 P4/nmm 14.48 2a 2c , vol=55.8 ų 0.981, -9.477, 0.011, 0.175 4.125, 0.998, 0.019, -0.2, 1.9s [best-energy-ok] ID 9-3: * 4 3 129 P4/nmm 14.48 2a 2c , vol=55.8 ų 0.981, -9.477, 0.011, 0.175 4.125, 0.998, 0.019, -0.2, 1.9s Metrics: Wr=4.1245, R2=0.9983, Chi2=0.0186, score=-0.1561, accepted=True, E=-9.4771, dE=0.0050 Final refinement results: Wr=4.1245, R2=0.9983, Chi2=0.0186 Best structure saved to 0510/cifs/Match_IrV_129.cif Accepted solution: spg=129, Wr=4.1245, R2=0.9983, Chi2=0.0186, score=-0.1561, E=-9.4771, dE=0.0050, Good fit found for spg=129, but skipping early stop because only 9 structures have been explored WP #3: spg=129, count=18, dof=1, n_wps=2, wyckoff=[['2c'], ['2a']] ID 10-1: * 4 3 129 P4/nmm 14.48 2c 2a , vol=55.8 ų 0.981, -9.476, 0.002, 0.221 4.137, 0.998, 0.019, -0.2, 2.0s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.1371, R2=0.9982, Chi2=0.0187, score=-0.1612, accepted=True, E=-9.4761, dE=0.0060 Early stop: excellent solution found. Accepted solution: spg=129, Wr=4.1245, R2=0.9983, Chi2=0.0186, score=-0.1561, E=-9.4771, dE=0.0050, Good fit found early: spg=129, R2=0.9983, Chi2=0.0186, dE_global=0.0050. Stopping search after pair 6/56 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 38.2s 2) Structure inference: 1m 43.5s Total: 7m 21.7s Best solution: spg=123, Wr=4.1078, R2=0.9983, Chi2=0.0184, score=-0.1494, E=-9.4813, dE=0.0008, Return best result in spg=123. Best inferred-SG score observed: -0.1494