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Ni2S2Tl_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNi2S2Tl
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9987
Chi20.0239
Rwp/Wr3.549
Statusaccepted
Valid Structures14
Candidates289
Total Time6m 57.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs125
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
75 2 139 732.5 0.0015 30 13 0.187 5.372 25.386 76 2 137 366.3 0.0015 112 7 0.190 3.798 25.386 77 1 86 366.3 0.0015 44 22 0.205 5.372 12.693 78 2 99 183.1 0.0015 216 11 0.232 3.798 12.693 79 1 141 732.5 0.0015 60 13 0.264 5.372 25.386 80 2 115 366.3 0.0011 174 12 0.269 3.798 25.386 81 2 127 366.3 0.0015 78 22 0.273 5.372 12.693 82 1 140 732.5 0.0015 65 13 0.275 5.372 25.386 83 1 122 732.5 0.0015 75 13 0.295 5.372 25.386 84 1 135 733.1 0.0026 50 14 0.308 5.372 25.407 85 2 115 366.3 0.0015 112 22 0.327 5.372 12.693 86 2 105 366.3 0.0015 274 9 0.332 3.798 25.386 87 2 129 366.3 0.0011 350 12 0.382 3.798 25.386 88 1 135 732.5 0.0015 70 26 0.396 7.597 12.693 89 2 129 366.3 0.0015 168 22 0.401 5.372 12.693 90 6 136 366.3 0.0015 172 22 0.405 5.372 12.693 91 4 63 1098.3 0.0005 462 7 0.427 16.108 5.372 12.693 92 1 142 1465.1 0.0014 78 15 0.433 7.597 25.386 93 4 63 1098.3 0.0005 510 7 0.449 12.693 5.372 16.108 94 1 137 732.5 0.0015 95 26 0.462 7.597 12.693 95 4 63 1098.3 0.0005 546 7 0.464 16.108 12.693 5.372 96 2 127 366.3 0.0120 118 8 0.478 3.798 25.386 97 4 63 1098.3 0.0005 642 7 0.504 12.693 16.108 5.372 98 4 63 1098.3 0.0005 678 7 0.518 5.372 12.693 16.108 99 4 63 1098.3 0.0005 726 7 0.536 5.372 16.108 12.693 100 1 64 1465.1 0.0013 159 12 0.545 25.386 7.596 7.597 101 1 137 733.1 0.0022 150 18 0.559 5.372 25.407 102 1 64 1465.1 0.0013 195 12 0.603 7.596 7.597 25.386 103 1 64 1465.1 0.0013 231 12 0.657 7.596 25.386 7.597 104 2 141 1465.1 0.0014 306 15 0.858 7.597 25.386 105 1 137 717.0 0.0921 85 11 1.482 8.880 9.093 106 1 64 1292.9 0.0697 166 6 1.900 25.412 3.526 14.429 107 1 64 1292.9 0.0697 188 6 2.022 14.429 3.526 25.412 108 1 64 1292.9 0.0697 188 6 2.022 25.412 14.429 3.526 109 1 64 1292.9 0.0697 232 6 2.246 3.526 14.429 25.412 110 1 64 1292.9 0.0697 232 6 2.246 14.429 25.412 3.526 111 1 64 1292.9 0.0697 254 6 2.350 3.526 25.412 14.429 112 1 64 1499.7 0.0720 153 9 2.379 14.557 8.925 11.543 113 1 64 1499.7 0.0720 159 9 2.426 11.543 8.925 14.557 114 1 64 1499.7 0.0720 159 9 2.426 14.557 11.543 8.925 115 1 64 1499.7 0.0720 171 9 2.516 11.543 14.557 8.925 116 1 64 1499.7 0.0720 171 9 2.516 8.925 11.543 14.557 117 1 64 1499.7 0.0720 177 9 2.559 8.925 14.557 11.543 118 2 164 701.8 0.0512 428 23 3.680 6.527 19.025 119 2 164 746.4 0.0529 540 22 4.227 5.824 25.412 120 4 63 1247.8 0.1117 492 9 4.638 22.548 3.598 15.380 121 4 63 1247.8 0.1117 576 9 5.018 15.380 3.598 22.548 122 4 63 1247.8 0.1117 636 9 5.273 22.548 15.380 3.598 123 4 63 1247.8 0.1117 804 9 5.929 15.380 22.548 3.598 124 4 63 1247.8 0.1117 864 9 6.146 3.598 15.380 22.548 125 4 63 1247.8 0.1117 948 9 6.438 3.598 22.548 15.380 [Pair 1/125] vol=366.0 ų, spg=69, dims= 5.367 12.696 5.372: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 1-1: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.858, -0.724, 0.256, 0.168 53.436, 0.704, 5.425, -21.4, 13.1s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.858, -0.724, 0.256, 0.168 53.436, 0.704, 5.425, -21.4, 6.1s Metrics: Wr=53.4356, R2=0.7037, Chi2=5.4248, score=-21.4037, accepted=False, E=-0.7242, dE=0.0000 Final refinement results: Wr=53.4356, R2=0.7037, Chi2=5.4248 Best structure saved to 0510/cifs/Match_Ni2S2Tl_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 3-1: * 20 4 69 Fmmm 7.00 8i 8f 4a , vol=366.0 ų 0.581, 0.117, 0.004, 0.200 ID 4-5: * 20 4 69 Fmmm 7.00 8i 8f 4a , vol=366.0 ų 0.581, 0.117, 0.005, 0.200 [Pair 2/125] vol=366.0 ų, spg=69, dims= 12.696 5.367 5.372: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 5-1: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.858, -0.724, 0.256, 0.168 53.436, 0.704, 5.425, -21.4, 6.1s [best-energy-ok] ID 6-5: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.858, -0.724, 0.256, 0.168 53.436, 0.704, 5.425, -21.4, 6.1s Metrics: Wr=53.4356, R2=0.7037, Chi2=5.4248, score=-21.4037, accepted=False, E=-0.7242, dE=0.0000 Final refinement results: Wr=53.4356, R2=0.7037, Chi2=5.4248 Best structure saved to 0510/cifs/Match_Ni2S2Tl_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 7-1: * 20 4 69 Fmmm 7.00 8i 8f 4a , vol=366.0 ų 0.581, 0.117, 0.005, 0.200 ID 8-5: * 20 4 69 Fmmm 7.00 8i 8f 4a , vol=366.0 ų 0.581, 0.117, 0.005, 0.200 [Pair 3/125] vol=366.0 ų, spg=69, dims= 5.372 5.367 12.696: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 9-5: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.983, -4.761, 0.009, 0.064 3.557, 0.999, 0.024, 0.1, 1.9s [best-energy-ok] ID 10-6: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.817, -4.373, 0.107, 0.004 55.804, 0.677, 5.916, -22.5, 2.3s ID 11-8: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.983, -4.761, 0.006, 0.032 3.549, 0.999, 0.024, 0.1, 1.9s [best-energy-ok] ID 12-9: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.983, -4.761, 0.006, 0.032 3.549, 0.999, 0.024, 0.1, 2.4s ID 13-11: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.817, -4.373, 0.107, 0.004 55.804, 0.677, 5.916, -22.5, 2.5s ID 14-12: * 20 4 69 Fmmm 7.00 8f 8i 4a , vol=366.0 ų 0.983, -4.761, 0.009, 0.064 3.557, 0.999, 0.024, 0.1, 2.1s Metrics: Wr=3.5490, R2=0.9987, Chi2=0.0239, score=0.0736, accepted=True, E=-4.7609, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5490, R2=0.9987, Chi2=0.0239 Best structure saved to 0510/cifs/Match_Ni2S2Tl_69.cif Accepted solution: spg=69, Wr=3.5490, R2=0.9987, Chi2=0.0239, score=0.0736, E=-4.7609, dE=0.0000, Good fit found early: spg=69, R2=0.9987, Chi2=0.0239, dE_global=0.0000. Stopping search after pair 3/125 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 30.5s 2) Structure inference: 2m 26.8s Total: 6m 57.2s Best solution: spg=69, Wr=3.5490, R2=0.9987, Chi2=0.0239, score=0.0736, E=-4.7609, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: 0.0736