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Al2Eu3O7_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl2Eu3O7
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9987
Chi20.021
Rwp/Wr3.5588
Statusaccepted
Valid Structures18
Candidates199
Total Time44m 12.4s
Search Details
Phase 1 SGs146
Phase 2 Pairs158
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
120 1 59 384.9 0.0426 139 26 0.845 2.587 7.511 19.809 121 1 54 601.4 0.0328 151 20 0.874 17.285 7.022 4.955 122 1 62 498.3 0.0192 312 18 0.879 7.511 3.349 19.809 123 1 54 672.0 0.0408 161 14 0.880 19.809 7.967 4.258 124 1 54 601.4 0.0288 161 22 0.897 7.022 4.955 17.285 125 1 62 672.0 0.0125 312 20 0.903 19.809 4.258 7.967 126 1 54 601.4 0.0304 164 21 0.905 4.955 7.022 17.285 127 2 57 591.2 0.0124 401 18 0.910 19.811 6.529 4.571 128 1 54 672.0 0.0408 176 14 0.920 4.258 7.967 19.809 129 1 64 1185.7 0.0198 174 15 0.940 19.809 6.509 9.196 130 1 47 384.9 0.0426 190 26 0.988 2.587 7.511 19.809 131 1 47 384.9 0.0426 190 26 0.988 7.511 2.587 19.809 132 2 57 591.2 0.0103 374 27 0.992 4.571 19.811 6.529 133 1 64 1056.9 0.0200 234 14 1.001 5.313 15.384 12.931 134 2 57 591.2 0.0164 296 24 1.003 4.571 6.529 19.811 135 1 62 672.0 0.0125 312 25 1.004 7.967 4.258 19.809 136 2 57 591.2 0.0164 298 24 1.006 6.529 4.571 19.811 137 1 62 672.0 0.0192 276 22 1.056 19.809 7.967 4.258 138 1 28 384.9 0.0426 224 26 1.073 7.511 19.809 2.587 139 1 64 1185.7 0.0179 252 15 1.088 6.509 19.809 9.196 140 1 62 675.4 0.0204 288 22 1.107 3.748 8.578 21.005 141 1 62 601.4 0.0276 252 24 1.150 17.285 7.022 4.955 142 2 57 672.0 0.0125 415 25 1.158 19.809 7.967 4.258 143 1 28 384.9 0.0426 264 26 1.165 2.587 19.809 7.511 144 2 57 672.0 0.0408 313 14 1.227 7.967 4.258 19.809 145 2 57 601.4 0.0240 354 23 1.264 4.955 17.285 7.022 146 1 62 601.4 0.0293 288 26 1.308 7.022 4.955 17.285 147 2 57 672.0 0.0192 382 26 1.346 4.258 19.809 7.967 148 1 62 723.3 0.0226 372 22 1.357 9.907 3.301 22.120 149 2 57 601.4 0.0316 297 26 1.369 7.022 4.955 17.285 150 1 64 1381.9 0.0261 295 13 1.380 4.214 19.809 16.555 151 2 57 672.0 0.0408 403 14 1.392 7.967 19.809 4.258 152 2 57 723.3 0.0250 425 19 1.408 3.301 22.120 9.907 153 1 62 601.4 0.0323 288 28 1.411 17.285 4.955 7.022 154 1 64 1229.1 0.0633 193 13 1.501 10.737 8.652 13.230 155 2 57 601.4 0.0304 375 26 1.516 7.022 17.285 4.955 156 2 57 723.3 0.0225 467 24 1.583 9.907 22.120 3.301 157 2 57 723.3 0.0226 480 24 1.608 22.120 9.907 3.301 158 2 57 601.4 0.0335 385 27 1.625 17.285 7.022 4.955 [Pair 1/158] vol=279.6 ų, spg=47, dims= 3.756 19.820 3.755: 1 WP choices. WP #1: spg=47, count=1, dof=10, n_wps=14, wyckoff=[['2t', '2q'], ['2t', '2q', '1h', '1a'], ['2t', '2s', '2s', '2r', '2r', '2q', '1f', '1c']] [Pair 2/158] vol=279.6 ų, spg=47, dims= 19.820 3.756 3.755: 1 WP choices. WP #1: spg=47, count=1, dof=10, n_wps=14, wyckoff=[['2t', '2q'], ['2t', '2q', '1h', '1a'], ['2t', '2s', '2s', '2r', '2r', '2q', '1f', '1c']] [Pair 3/158] vol=558.9 ų, spg=66, dims= 5.309 5.311 19.820: 1 WP choices. WP #1: spg=66, count=2, dof=8, n_wps=7, wyckoff=[['8l'], ['8l', '4f'], ['8l', '8h', '8h', '4e']] [Pair 4/158] vol=558.9 ų, spg=68, dims= 5.309 5.311 19.820: 1 WP choices. WP #1: spg=68, count=1, dof=6, n_wps=6, wyckoff=[['8f'], ['8f', '4b'], ['16i', '8f', '4a']] [Pair 5/158] vol=558.9 ų, spg=68, dims= 19.820 5.309 5.311: 1 WP choices. WP #1: spg=68, count=1, dof=6, n_wps=6, wyckoff=[['8f'], ['8f', '4b'], ['16i', '8f', '4a']] [Pair 6/158] vol=558.9 ų, spg=42, dims= 19.820 5.309 5.311: 1 WP choices. WP #1: spg=42, count=1, dof=11, n_wps=6, wyckoff=[['8c'], ['8c', '4a'], ['16e', '8c', '4a']] [Pair 7/158] vol=279.6 ų, spg=59, dims= 19.820 3.756 3.755: 1 WP choices. WP #1: spg=59, count=1, dof=11, n_wps=6, wyckoff=[['4e'], ['4e', '2a'], ['8g', '4f', '2b']] [Pair 8/158] vol=558.9 ų, spg=66, dims= 19.820 5.309 5.311: 1 WP choices. WP #1: spg=66, count=2, dof=8, n_wps=7, wyckoff=[['8l'], ['8l', '4f'], ['8l', '8h', '8h', '4e']] [Pair 9/158] vol=279.4 ų, spg=139, dims= 3.755 19.811: 1 WP choices. WP #1: spg=139, count=25, dof=4, n_wps=6, wyckoff=[['4e'], ['4e', '2b'], ['8g', '4e', '2a']] ID 1-4: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.535, -6.359, 0.173, 0.094 ID 2-5: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.644, -8.402, 0.083, 0.110 ID 3-6: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.594, -7.774, 0.035, 0.097 ID 4-22: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.631, -8.257, 0.089, 0.067 ID 5-26: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.988, -9.054, 0.002, 0.072 3.559, 0.999, 0.021, 0.1, 10.6s [best-energy-ok] ID 6-27: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.682, -6.103, 0.018, 0.100 ID 7-31: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.987, -9.055, 0.002, 0.096 3.559, 0.999, 0.021, 0.1, 1.9s ID 8-40: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.593, -7.341, 0.139, 0.099 ID 9-43: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.897, -6.718, 0.192, 0.076 57.009, 0.662, 5.378, -22.9, 8.2s ID 10-45: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.546, -7.219, 0.122, 0.063 ID 11-46: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.848, -7.360, 0.181, 0.091 63.302, 0.583, 6.630, -25.8, 8.2s ID 12-47: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.988, -9.054, 0.003, 0.083 3.559, 0.999, 0.021, 0.1, 2.0s ID 13-54: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.932, -6.531, 0.192, 0.078 10.450, 0.989, 0.181, -2.7, 8.1s ID 14-59: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.917, -6.917, 0.266, 0.066 50.736, 0.732, 4.259, -20.0, 1.1s ID 15-67: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.885, -7.079, 0.169, 0.072 7.166, 0.995, 0.085, -1.4, 10.4s ID 16-70: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.896, -7.742, 0.198, 0.058 53.911, 0.698, 4.809, -21.5, 2.0s ID 17-73: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.896, -7.742, 0.198, 0.084 54.013, 0.697, 4.827, -21.5, 2.2s ID 18-76: * 24 6 139 I4/mmm 7.39 4e 4e 2b 8g 4e 2a , vol=279.4 ų 0.646, -8.403, 0.081, 0.094 Metrics: Wr=3.5588, R2=0.9987, Chi2=0.0210, score=0.0703, accepted=True, E=-9.0544, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.5588, R2=0.9987, Chi2=0.0210 Best structure saved to 0510/cifs/Match_Al2Eu3O7_139.cif Accepted solution: spg=139, Wr=3.5588, R2=0.9987, Chi2=0.0210, score=0.0703, E=-9.0544, dE=0.0001, Good fit found early: spg=139, R2=0.9987, Chi2=0.0210, dE_global=0.0001. Stopping search after pair 9/158 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 26.8s 2) Structure inference: 30m 45.5s Total: 44m 12.4s Best solution: spg=139, Wr=3.5588, R2=0.9987, Chi2=0.0210, score=0.0703, E=-9.0544, dE=0.0001, Return best result in spg=139. Best inferred-SG score observed: 0.0703