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As12CeRu4_204
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs12CeRu4
Crystal Systemcubic
Input SG204
Solved SG204
R20.9988
Chi20.0153
Rwp/Wr3.4495
Statusaccepted
Valid Structures10
Candidates95
Total Time35m 14.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs89
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
39 1 59 633.8 0.0001 148 9 0.088 6.072 8.590 12.151 40 1 25 158.5 0.0008 83 14 0.090 4.294 12.151 3.038 41 1 25 158.5 0.0008 90 14 0.093 3.038 12.151 4.294 42 1 59 589.5 0.0005 110 4 0.100 17.180 12.151 2.824 43 1 59 589.5 0.0005 125 4 0.106 12.151 17.180 2.824 44 1 25 158.5 0.0008 130 14 0.112 3.038 4.294 12.151 45 1 59 589.5 0.0005 140 4 0.113 17.180 2.824 12.151 46 1 86 634.0 0.0001 96 22 0.115 8.589 8.595 47 1 85 634.0 0.0001 104 22 0.120 8.589 8.595 48 1 59 589.5 0.0005 170 4 0.124 12.151 2.824 17.180 49 1 162 950.5 0.0001 126 23 0.127 12.146 7.440 50 1 59 589.5 0.0005 185 4 0.129 2.824 17.180 12.151 51 1 59 589.5 0.0005 200 4 0.134 2.824 12.151 17.180 52 1 59 666.2 0.0009 118 4 0.136 17.180 12.151 3.191 53 1 59 666.2 0.0009 133 4 0.145 12.151 17.180 3.191 54 1 59 666.2 0.0009 145 4 0.151 17.180 3.191 12.151 55 1 59 666.2 0.0009 175 4 0.166 12.151 3.191 17.180 56 1 59 666.2 0.0009 187 4 0.172 3.191 17.180 12.151 57 1 86 633.8 0.0002 112 27 0.173 12.148 4.295 58 1 85 633.8 0.0002 116 27 0.177 12.148 4.295 59 1 59 666.2 0.0009 202 4 0.178 3.191 12.151 17.180 60 1 88 1267.3 0.0002 128 12 0.180 12.146 8.590 61 1 59 634.1 0.0006 116 16 0.210 12.150 12.151 4.295 62 1 25 321.5 0.0076 85 9 0.265 17.144 6.075 3.087 63 1 25 321.5 0.0076 128 9 0.325 3.087 17.144 6.075 64 1 25 321.5 0.0076 183 9 0.389 3.087 6.075 17.144 65 1 88 1121.7 0.0049 124 6 0.420 12.151 7.597 66 2 123 412.6 0.0317 46 17 0.524 12.169 2.786 67 1 25 412.0 0.0311 90 9 0.542 12.151 12.169 2.786 68 1 81 412.6 0.0317 60 17 0.599 12.169 2.786 69 1 25 412.0 0.0311 140 9 0.676 12.151 2.786 12.169 70 1 83 412.6 0.0317 96 17 0.757 12.169 2.786 71 1 59 574.2 0.0249 101 14 0.759 12.151 9.916 4.765 72 1 59 574.2 0.0249 110 14 0.793 9.916 12.151 4.765 73 1 59 574.2 0.0249 116 14 0.814 12.151 4.765 9.916 74 1 86 740.1 0.0185 144 12 0.852 17.184 2.506 75 1 85 740.1 0.0185 146 12 0.858 17.184 2.506 76 1 59 574.2 0.0249 134 14 0.875 9.916 4.765 12.151 77 1 59 574.2 0.0249 140 14 0.894 4.765 12.151 9.916 78 1 59 574.2 0.0249 149 14 0.922 4.765 9.916 12.151 79 1 25 338.8 0.0401 84 30 0.926 12.145 6.075 4.592 80 1 162 1037.0 0.0056 193 21 0.940 7.010 24.366 81 1 25 338.8 0.0401 94 30 0.979 12.145 4.592 6.075 82 1 25 449.9 0.0449 105 19 1.002 6.342 12.151 5.838 83 1 25 449.9 0.0449 112 19 1.035 5.838 12.151 6.342 84 1 86 541.0 0.0362 108 22 1.096 12.151 3.664 85 1 85 541.0 0.0362 111 22 1.111 12.151 3.664 86 1 25 449.9 0.0449 140 19 1.157 6.342 5.838 12.151 87 1 25 338.8 0.0401 136 30 1.178 6.075 4.592 12.145 88 1 59 677.6 0.0367 140 16 1.208 12.145 4.592 12.151 89 1 59 677.6 0.0367 164 16 1.307 4.592 12.145 12.151 [Pair 1/89] vol=158.5 ų, spg=25, dims= 6.073 6.075 4.295: 1 WP choices. WP #1: spg=25, count=1, dof=15, n_wps=9, wyckoff=[['4i', '4i', '1d', '1c', '1b', '1a'], ['1c'], ['2h', '2g']] [Pair 2/89] vol=158.5 ų, spg=25, dims= 4.295 6.075 6.073: 1 WP choices. WP #1: spg=25, count=1, dof=15, n_wps=9, wyckoff=[['4i', '4i', '1d', '1c', '1b', '1a'], ['1c'], ['2h', '2g']] [Pair 3/89] vol=158.4 ų, spg=123, dims= 6.073 4.295: 2 WP choices. WP #1: spg=123, count=1, dof=5, n_wps=8, wyckoff=[['4i', '2h', '2h', '2f', '2e'], ['1c'], ['2g', '2g']] WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['4n', '4l', '4k'], ['1b'], ['2f', '1c', '1a']] [Pair 4/89] vol=158.4 ų, spg=83, dims= 6.073 4.295: 1 WP choices. WP #1: spg=83, count=1, dof=8, n_wps=5, wyckoff=[['4k', '4j', '4j'], ['1b'], ['4j']] [Pair 5/89] vol=158.4 ų, spg=81, dims= 6.073 4.295: 1 WP choices. WP #1: spg=81, count=2, dof=10, n_wps=7, wyckoff=[['4h', '4h', '2g', '2g'], ['1b'], ['2g', '2g']] [Pair 6/89] vol=633.9 ų, spg=204, dims= 8.590: 1 WP choices. WP #1: spg=204, count=33, dof=2, n_wps=3, wyckoff=[['24g'], ['2a'], ['8c']] ID 1-3: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.986, -6.303, 0.002, 0.423 3.488, 0.999, 0.016, 0.1, 13.7s [best-energy-ok] ID 2-4: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.353, -5.233, 0.280, 0.027 ID 3-5: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.987, -6.306, 0.001, 0.062 3.449, 0.999, 0.015, 0.1, 3.0s [best-energy-ok] ID 4-8: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.340, -5.217, 0.248, 0.102 ID 5-11: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.353, -5.233, 0.280, 0.027 ID 6-13: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.986, -6.303, 0.002, 0.423 3.488, 0.999, 0.016, 0.1, 3.4s ID 7-15: * 34 3 204 Im-3 7.56 24g 2a 8c , vol=633.9 ų 0.987, -6.306, 0.001, 0.062 3.449, 0.999, 0.015, 0.1, 3.3s Metrics: Wr=3.4495, R2=0.9988, Chi2=0.0153, score=0.1153, accepted=True, E=-6.3065, dE=0.0000 Final refinement results: Wr=3.4495, R2=0.9988, Chi2=0.0153 Best structure saved to 0510/cifs/Match_As12CeRu4_204.cif Accepted solution: spg=204, Wr=3.4495, R2=0.9988, Chi2=0.0153, score=0.1153, E=-6.3065, dE=0.0000, Good fit found for spg=204, but skipping early stop because only 7 structures have been explored [Pair 7/89] vol=633.9 ų, spg=229, dims= 8.590: 2 WP choices. WP #1: spg=229, count=12, dof=1, n_wps=4, wyckoff=[['12e', '12d'], ['2a'], ['8c']] ID 8-3: * 34 2 229 Im-3m 7.56 12e 12d 2a 8c , vol=633.9 ų 0.307, -5.328, 0.003, 0.057 ID 9-4: * 34 2 229 Im-3m 7.56 12e 12d 2a 8c , vol=633.9 ų 0.307, -5.328, 0.003, 0.057 ID 10-5: * 34 2 229 Im-3m 7.56 12e 12d 2a 8c , vol=633.9 ų 0.306, -5.328, 0.004, 0.003 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: 10m 22.5s 2) Structure inference: 24m 51.8s Total: 35m 14.3s Best solution: spg=204, Wr=3.4495, R2=0.9988, Chi2=0.0153, score=0.1153, E=-6.3065, dE=0.0000, Return best result in spg=204. Best inferred-SG score observed: 0.1153