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Ag3Se_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg3Se
Crystal Systemhexagonal
Input SG194
Solved SG190
R20.9986
Chi20.0118
Rwp/Wr3.6685
Statusaccepted
Valid Structures22
Candidates2215
Total Time18m 46.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs1635
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1597 1 33 728.1 0.0501 224 27 9.378 4.854 14.362 10.443 1598 2 62 728.1 0.0501 224 27 9.378 10.443 14.362 4.854 1599 2 62 518.5 0.0970 292 17 9.436 20.311 10.443 2.445 1600 1 149 674.0 0.0980 131 30 9.493 12.209 5.222 1601 2 62 728.1 0.1245 284 10 9.524 14.362 4.854 10.443 1602 2 62 529.8 0.0790 234 26 9.631 10.443 5.220 9.718 1603 2 62 529.8 0.0790 234 26 9.631 9.718 5.220 10.443 1604 2 62 728.1 0.0501 248 27 9.868 4.854 10.443 14.362 1605 2 62 728.1 0.0501 248 27 9.868 14.362 10.443 4.854 1606 2 62 743.2 0.1493 356 7 9.880 19.845 3.049 12.282 1607 2 62 743.2 0.1493 356 7 9.880 12.282 3.049 19.845 1608 2 166 1271.8 0.0838 156 16 9.901 10.802 12.587 1609 1 110 1321.7 0.0995 172 12 9.926 20.887 3.030 1610 2 194 757.9 0.0808 168 27 10.029 6.194 22.811 1611 1 164 710.4 0.0862 171 28 10.233 5.605 26.109 1612 1 146 1371.8 0.0552 232 15 10.296 16.832 5.591 1613 1 38 600.3 0.1340 169 24 10.356 4.599 24.420 5.345 1614 2 123 692.0 0.0471 284 29 10.396 5.346 24.217 1615 1 149 799.1 0.0617 216 27 10.484 6.173 24.217 1616 2 62 728.1 0.0501 284 27 10.560 10.443 4.854 14.362 1617 1 164 684.1 0.1559 111 30 10.601 7.101 15.665 1618 1 129 1191.7 0.0342 240 27 10.661 7.281 22.478 1619 3 38 337.7 0.1828 253 24 10.761 4.599 5.715 12.849 1620 1 149 757.9 0.0808 202 27 10.998 6.194 22.811 1621 1 194 868.7 0.1470 101 30 11.131 7.024 20.330 1622 1 155 1389.9 0.1338 126 16 11.215 11.425 12.295 1623 1 155 1414.4 0.1684 135 13 11.650 10.211 15.665 1624 1 146 1271.8 0.0838 216 16 11.651 10.802 12.587 1625 1 148 1389.9 0.1338 136 16 11.652 11.425 12.295 1626 1 149 710.4 0.0862 222 28 11.660 5.605 26.109 1627 1 148 1414.4 0.1684 140 13 11.864 10.211 15.665 1628 1 38 600.3 0.1340 245 24 12.469 4.599 5.345 24.420 1629 2 166 1389.9 0.1338 162 16 12.717 11.425 12.295 1630 1 149 684.1 0.1559 161 30 12.767 7.101 15.665 1631 2 166 1414.4 0.1684 180 13 13.452 10.211 15.665 1632 1 146 1389.9 0.1338 228 16 15.087 11.425 12.295 1633 1 146 1414.4 0.1684 240 13 15.533 10.211 15.665 1634 2 165 1187.2 0.0537 406 25 15.971 6.329 34.221 1635 2 165 868.7 0.1470 277 30 18.433 7.024 20.330 [Pair 1/1635] vol=152.7 ų, spg=193, dims= 6.028 4.853: 1 WP choices. WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']] ID 1-1: * 8 3 193 P63/mcm 8.76 6g 2b , vol=152.7 ų 0.318, -2.307, 0.111, 0.000 ID 2-3: * 8 3 193 P63/mcm 8.76 6g 2b , vol=152.7 ų 0.287, -2.491, 0.088, 0.058 ID 3-6: * 8 3 193 P63/mcm 8.76 6g 2b , vol=152.7 ų 0.287, -2.491, 0.088, 0.058 [Pair 2/1635] vol=152.7 ų, spg=182, dims= 6.028 4.853: 1 WP choices. WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']] ID 4-3: * 8 3 182 P6322 8.76 6g 2d , vol=152.7 ų 0.295, -2.853, 0.083, 0.036 ID 5-4: * 8 3 182 P6322 8.76 6g 2d , vol=152.7 ų 0.295, -2.853, 0.084, 0.080 ID 6-5: * 8 3 182 P6322 8.76 6g 2d , vol=152.7 ų 0.295, -2.853, 0.084, 0.080 ID 7-6: * 8 3 182 P6322 8.76 6g 2d , vol=152.7 ų 0.295, -2.853, 0.083, 0.036 [Pair 3/1635] vol=152.8 ų, spg=21, dims= 9.707 3.014 5.222: 1 WP choices. WP #1: spg=21, count=1, dof=1, n_wps=3, wyckoff=[['4k', '2d'], ['2b']] ID 8-1: * 8 4 21 C222 8.75 4k 2d 2b , vol=152.8 ų 0.622, -2.851, 0.016, 0.084 ID 9-3: * 8 4 21 C222 8.75 4k 2d 2b , vol=152.8 ų 0.623, -2.851, 0.015, 0.035 ID 10-4: * 8 4 21 C222 8.75 4k 2d 2b , vol=152.8 ų 0.623, -2.851, 0.015, 0.035 ID 11-5: * 8 4 21 C222 8.75 4k 2d 2b , vol=152.8 ų 0.622, -2.851, 0.016, 0.084 [Pair 4/1635] vol=76.4 ų, spg=47, dims= 4.854 5.222 3.013: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 5/1635] vol=76.4 ų, spg=47, dims= 5.222 4.854 3.013: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 6/1635] vol=152.7 ų, spg=162, dims= 6.028 4.853: 1 WP choices. WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']] ID 12-3: * 8 4 162 P-31m 8.76 6k 2c , vol=152.7 ų 0.256, -2.763, 0.088, 0.086 ID 13-4: * 8 4 162 P-31m 8.76 6k 2c , vol=152.7 ų 0.256, -2.763, 0.088, 0.084 ID 14-5: * 8 4 162 P-31m 8.76 6k 2c , vol=152.7 ų 0.256, -2.763, 0.088, 0.086 [Pair 7/1635] vol=152.7 ų, spg=190, dims= 6.028 4.853: 1 WP choices. WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']] ID 15-2: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.980, 0.001, 0.064 3.673, 0.999, 0.012, 0.0, 10.6s [best-energy-ok] ID 16-4: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.979, 0.001, 0.138 3.712, 0.999, 0.012, 0.0, 2.4s ID 17-5: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.981, 0.001, 0.043 3.817, 0.999, 0.013, -0.0, 2.5s ID 18-6: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.978, 0.002, 0.239 3.700, 0.999, 0.012, 0.0, 2.5s ID 19-7: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.979, 0.001, 0.138 3.702, 0.999, 0.012, 0.0, 2.4s ID 20-10: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.979, 0.001, 0.138 3.669, 0.999, 0.012, 0.0, 2.5s [best-energy-ok] ID 21-11: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.979, 0.001, 0.138 3.669, 0.999, 0.012, 0.0, 2.4s ID 22-12: * 8 4 190 P-62c 8.76 6h 2d , vol=152.7 ų 0.987, -2.978, 0.002, 0.239 3.711, 0.999, 0.012, 0.0, 3.0s Metrics: Wr=3.6685, R2=0.9986, Chi2=0.0118, score=0.0282, accepted=True, E=-2.9792, dE=0.0014 Early stop: excellent solution found. Final refinement results: Wr=3.6685, R2=0.9986, Chi2=0.0118 Best structure saved to 0510/cifs/Match_Ag3Se_190.cif Accepted solution: spg=190, Wr=3.6685, R2=0.9986, Chi2=0.0118, score=0.0282, E=-2.9792, dE=0.0014, Good fit found early: spg=190, R2=0.9986, Chi2=0.0118, dE_global=0.0014. Stopping search after pair 7/1635 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 05.1s 2) Structure inference: 2m 41.7s Total: 18m 46.8s Best solution: spg=190, Wr=3.6685, R2=0.9986, Chi2=0.0118, score=0.0282, E=-2.9792, dE=0.0014, Return best result in spg=190. Best inferred-SG score observed: 0.0282