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BaEuO6SrW_216
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaEuO6SrW
Crystal Systemcubic
Input SG216
Solved SG216
R20.998
Chi20.0177
Rwp/Wr4.4004
Statusaccepted
Valid Structures10
Candidates331
Total Time14m 20.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs53
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 6 216 659.7 0.0001 48 2 0.022 8.705 2 1 146 494.8 0.0001 114 5 0.035 6.156 15.077 3 6 25 116.7 0.0003 120 8 0.036 6.158 8.707 2.176 4 6 82 329.8 0.0001 168 7 0.041 6.156 8.704 5 6 25 165.0 0.0001 180 11 0.041 8.707 6.158 3.077 6 6 25 233.3 0.0001 240 17 0.050 8.707 6.158 4.352 7 6 25 110.0 0.0008 120 8 0.050 8.707 6.158 2.052 8 6 25 165.0 0.0001 360 11 0.058 8.707 3.077 6.158 9 6 25 233.3 0.0001 360 17 0.061 8.707 4.352 6.158 10 6 25 174.9 0.0003 120 20 0.062 5.333 15.072 2.176 11 6 25 116.7 0.0003 360 8 0.063 8.707 2.176 6.158 12 6 131 329.8 0.0001 120 27 0.064 6.156 8.704 13 6 25 165.0 0.0001 480 11 0.067 6.158 3.077 8.707 14 6 25 149.5 0.0004 180 13 0.069 4.829 10.056 3.077 15 6 25 233.3 0.0001 480 17 0.070 6.158 4.352 8.707 16 6 25 116.7 0.0003 480 8 0.072 6.158 2.176 8.707 17 6 118 329.8 0.0001 168 27 0.076 6.156 8.704 18 6 25 149.5 0.0004 240 13 0.080 3.077 10.056 4.829 19 6 25 233.4 0.0003 120 21 0.082 6.158 17.416 2.176 20 6 25 110.0 0.0008 360 8 0.087 8.707 2.052 6.158 21 6 25 233.3 0.0004 120 26 0.096 8.707 12.317 2.176 22 6 129 329.8 0.0001 276 27 0.097 6.156 8.704 23 6 25 174.9 0.0003 300 20 0.099 2.176 15.072 5.333 24 6 25 110.0 0.0008 480 8 0.100 6.158 2.052 8.707 25 6 90 329.8 0.0001 312 27 0.104 6.156 8.704 26 6 25 149.5 0.0004 600 13 0.126 3.077 4.829 10.056 27 6 25 220.1 0.0010 120 24 0.131 6.158 17.416 2.052 28 6 25 233.4 0.0003 360 21 0.141 2.176 17.416 6.158 29 6 25 174.9 0.0003 900 20 0.171 5.333 2.176 15.072 30 6 48 658.9 0.0006 432 5 0.171 8.711 8.688 8.707 31 6 25 233.3 0.0004 480 26 0.191 2.176 12.317 8.707 32 6 53 658.9 0.0006 720 5 0.221 8.711 8.688 8.707 33 12 134 659.8 0.0001 480 29 0.221 8.705 8.707 34 6 25 220.1 0.0010 360 24 0.227 17.416 2.052 6.158 35 6 93 659.8 0.0001 528 29 0.232 8.705 8.707 36 6 25 233.3 0.0004 720 26 0.234 2.176 8.707 12.317 37 6 25 233.4 0.0003 1020 21 0.238 2.176 6.158 17.416 38 6 51 658.9 0.0006 864 5 0.242 8.711 8.688 8.707 39 6 35 658.9 0.0006 864 5 0.242 8.711 8.688 8.707 40 6 111 659.8 0.0001 672 29 0.262 8.705 8.707 41 6 119 989.5 0.0001 1356 13 0.265 6.156 26.111 42 6 99 659.8 0.0001 1152 29 0.343 8.705 8.707 43 6 25 220.1 0.0010 1020 24 0.382 6.158 2.052 17.416 44 12 16 658.9 0.0006 2304 5 0.395 8.711 8.688 8.707 45 6 93 658.9 0.0005 594 29 0.423 6.157 17.384 46 6 111 658.9 0.0005 900 29 0.520 6.157 17.384 47 6 25 202.2 0.0358 180 29 0.693 15.083 4.353 3.079 48 6 99 658.9 0.0005 2052 29 0.786 6.157 17.384 49 6 25 202.2 0.0358 240 29 0.800 3.079 15.083 4.353 50 6 25 202.2 0.0358 900 29 1.549 3.079 4.353 15.083 51 6 51 565.2 0.0262 1062 29 2.482 34.966 3.079 5.250 52 6 51 565.2 0.0262 3150 29 4.275 5.250 3.079 34.966 53 12 16 565.2 0.0262 4032 29 4.837 5.250 34.966 3.079 [Pair 1/53] vol=659.7 ų, spg=216, dims= 8.705: 6 WP choices. WP #1: spg=216, count=454, dof=1, n_wps=5, wyckoff=[['4d'], ['4c'], ['24f'], ['4b'], ['4a']] ID 1-3: * 40 2 216 F-43m 6.61 4d 4c 24f 4b 4a , vol=659.7 ų 0.982, -7.652, 0.008, 0.008 6.336, 0.996, 0.037, -1.0, 10.2s [best-energy-ok] ID 2-4: * 40 2 216 F-43m 6.61 4d 4c 24f 4b 4a , vol=659.7 ų 0.982, -7.652, 0.008, 0.008 6.336, 0.996, 0.037, -1.0, 2.5s Metrics: Wr=6.3363, R2=0.9959, Chi2=0.0368, score=-1.0480, accepted=True, E=-7.6520, dE=0.0000 Final refinement results: Wr=6.3363, R2=0.9959, Chi2=0.0368 Best structure saved to 0510/cifs/Match_BaEuO6SrW_216.cif Accepted solution: spg=216, Wr=6.3363, R2=0.9959, Chi2=0.0368, score=-1.0480, E=-7.6520, dE=0.0000, Good fit found for spg=216, but skipping early stop because only 2 structures have been explored WP #2: spg=216, count=454, dof=1, n_wps=5, wyckoff=[['4d'], ['4b'], ['24f'], ['4c'], ['4a']] ID 3-3: * 40 2 216 F-43m 6.61 4d 4b 24f 4c 4a , vol=659.7 ų 0.985, -7.721, 0.017, 0.008 4.400, 0.998, 0.018, -0.3, 2.2s [best-energy-ok] ID 4-4: * 40 2 216 F-43m 6.61 4d 4b 24f 4c 4a , vol=659.7 ų 0.985, -7.721, 0.017, 0.008 4.400, 0.998, 0.018, -0.3, 2.4s Metrics: Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, accepted=True, E=-7.7213, dE=0.0000 Final refinement results: Wr=4.4004, R2=0.9980, Chi2=0.0177 Best structure saved to 0510/cifs/Match_BaEuO6SrW_216.cif Accepted solution: spg=216, Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, E=-7.7213, dE=0.0000, Good fit found for spg=216, but skipping early stop because only 4 structures have been explored WP #3: spg=216, count=454, dof=1, n_wps=5, wyckoff=[['4d'], ['4b'], ['24f'], ['4a'], ['4c']] ID 5-3: * 40 2 216 F-43m 6.61 4d 4b 24f 4a 4c , vol=659.7 ų 0.983, -6.369, 0.027, 0.098 7.967, 0.994, 0.058, -1.7, 2.3s ID 6-4: * 40 2 216 F-43m 6.61 4d 4b 24f 4a 4c , vol=659.7 ų 0.983, -6.369, 0.027, 0.098 7.967, 0.994, 0.058, -1.7, 2.4s Accepted solution: spg=216, Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, E=-7.7213, dE=0.0000, Good fit found for spg=216, but skipping early stop because only 6 structures have been explored WP #4: spg=216, count=454, dof=1, n_wps=5, wyckoff=[['4b'], ['4d'], ['24f'], ['4c'], ['4a']] ID 7-3: * 40 2 216 F-43m 6.61 4b 4d 24f 4c 4a , vol=659.7 ų 0.985, -7.405, 0.048, 0.042 4.546, 0.998, 0.019, -0.3, 1.9s ID 8-4: * 40 2 216 F-43m 6.61 4b 4d 24f 4c 4a , vol=659.7 ų 0.985, -7.405, 0.048, 0.042 4.546, 0.998, 0.019, -0.3, 2.0s Accepted solution: spg=216, Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, E=-7.7213, dE=0.0000, Good fit found for spg=216, but skipping early stop because only 8 structures have been explored WP #5: spg=216, count=454, dof=1, n_wps=5, wyckoff=[['4b'], ['4d'], ['24f'], ['4a'], ['4c']] ID 9-3: * 40 2 216 F-43m 6.61 4b 4d 24f 4a 4c , vol=659.7 ų 0.983, -5.710, 0.081, 0.046 7.858, 0.994, 0.057, -1.7, 2.4s ID 10-4: * 40 2 216 F-43m 6.61 4b 4d 24f 4a 4c , vol=659.7 ų 0.983, -5.710, 0.081, 0.046 7.858, 0.994, 0.057, -1.7, 2.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=216, Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, E=-7.7213, dE=0.0000, Good fit found early: spg=216, R2=0.9980, Chi2=0.0177, dE_global=0.0000. Stopping search after pair 1/53 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 04.5s 2) Structure inference: 2m 15.9s Total: 14m 20.4s Best solution: spg=216, Wr=4.4004, R2=0.9980, Chi2=0.0177, score=-0.2666, E=-7.7213, dE=0.0000, Return best result in spg=216. Best inferred-SG score observed: -0.2666