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Ag3O_162
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg3O
Crystal Systemtrigonal
Input SG162
Solved SG162
R20.9988
Chi20.0102
Rwp/Wr3.4071
Statusaccepted
Valid Structures37
Candidates1900
Total Time18m 50.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs1310
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1297 1 36 876.6 0.1064 192 19 8.410 26.600 5.138 6.414 1298 2 165 1312.8 0.0335 241 27 8.596 11.097 12.309 1299 3 63 866.8 0.0415 508 19 9.330 5.044 32.369 5.309 1300 1 36 876.6 0.0854 276 20 9.461 5.138 26.600 6.414 1301 1 143 623.1 0.1259 204 29 9.574 10.117 7.029 1302 1 38 876.6 0.0829 265 23 9.792 6.414 5.138 26.600 1303 1 145 623.1 0.1259 216 29 9.851 10.117 7.029 1304 2 149 623.1 0.1259 224 29 10.032 10.117 7.029 1305 3 63 876.6 0.1064 282 19 10.193 26.600 5.138 6.414 1306 1 19 876.6 0.0829 296 23 10.349 5.138 26.600 6.414 1307 3 62 866.8 0.0415 780 19 11.561 5.309 5.044 32.369 1308 3 62 866.8 0.0415 780 19 11.561 32.369 5.309 5.044 1309 3 63 876.6 0.0854 429 20 11.795 5.138 26.600 6.414 1310 2 165 986.1 0.1610 204 29 13.287 14.309 5.561 [Pair 1/1310] vol=64.0 ų, spg=47, dims= 4.685 5.045 2.706: 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 2/1310] vol=64.0 ų, spg=47, dims= 5.045 4.685 2.706: 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 3/1310] vol=64.0 ų, spg=25, dims= 4.685 5.045 2.706: 1 WP choices. WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']] ID 1-1: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.654, -2.820, 0.050, 0.000 ID 2-2: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.634, -2.785, 0.051, 0.000 ID 3-3: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.378, -2.887, 0.021, 0.000 ID 4-4: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.641, -2.459, 0.096, 0.000 ID 5-5: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.589, -2.574, 0.099, 0.000 ID 6-6: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.378, -2.887, 0.021, 0.000 ID 7-7: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.634, -2.785, 0.051, 0.000 ID 8-8: * 4 7 25 Pmm2 8.82 1d 1b 1a 1c , vol=64.0 ų 0.803, -2.658, 0.060, 0.000 69.274, 0.512, 4.235, -27.8, 13.5s [Pair 4/1310] vol=64.0 ų, spg=47, dims= 2.706 5.045 4.685: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 9-3: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.722, -2.653, 0.056, 0.069 64.201, 0.581, 3.638, -25.5, 3.4s ID 10-4: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.722, -2.653, 0.056, 0.069 64.201, 0.581, 3.638, -25.5, 3.3s WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 11-3: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.372, -2.656, 0.063, 0.036 ID 12-4: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.372, -2.656, 0.063, 0.036 [Pair 5/1310] vol=64.0 ų, spg=47, dims= 5.045 2.706 4.685: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 13-3: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.722, -2.653, 0.056, 0.069 64.201, 0.581, 3.638, -25.5, 3.1s ID 14-4: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.722, -2.653, 0.056, 0.069 64.201, 0.581, 3.638, -25.5, 3.1s WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 6/1310] vol=64.0 ų, spg=47, dims= 2.706 4.685 5.045: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 15-1: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.086 ID 16-3: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.069 ID 17-4: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.069 ID 18-5: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.086 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 19-1: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.431, -2.791, 0.029, 0.066 ID 20-3: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.432, -2.791, 0.029, 0.012 ID 21-4: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.432, -2.791, 0.029, 0.012 ID 22-5: * 4 4 47 Pmmm 8.82 2r 1c 1a , vol=64.0 ų 0.431, -2.791, 0.029, 0.066 [Pair 7/1310] vol=64.0 ų, spg=47, dims= 4.685 2.706 5.045: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 23-1: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.086 ID 24-3: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.069 ID 25-4: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.069 ID 26-5: * 4 4 47 Pmmm 8.82 2t 1c 1a , vol=64.0 ų 0.666, -2.815, 0.009, 0.086 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 8/1310] vol=127.9 ų, spg=190, dims= 5.411 5.044: 1 WP choices. WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['6h'], ['2d']] ID 27-1: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.388, -3.127, 0.022, 0.090 ID 28-2: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.386, -3.128, 0.017, 0.055 ID 29-4: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.386, -3.128, 0.017, 0.055 ID 30-5: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.269, -3.022, 0.001, 0.012 ID 31-6: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.388, -3.127, 0.022, 0.090 ID 32-7: * 8 4 190 P-62c 8.82 6h 2d , vol=127.9 ų 0.386, -3.128, 0.017, 0.055 [Pair 9/1310] vol=127.9 ų, spg=162, dims= 5.411 5.044: 1 WP choices. WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['6k'], ['2c']] ID 33-3: * 8 4 162 P-31m 8.82 6k 2c , vol=127.9 ų 0.986, -3.402, 0.002, 0.054 3.408, 0.999, 0.010, 0.1, 2.4s [best-energy-ok] ID 34-4: * 8 4 162 P-31m 8.82 6k 2c , vol=127.9 ų 0.986, -3.402, 0.001, 0.060 3.407, 0.999, 0.010, 0.1, 2.8s [best-energy-ok] ID 35-5: * 8 4 162 P-31m 8.82 6k 2c , vol=127.9 ų 0.987, -3.402, 0.001, 0.104 3.410, 0.999, 0.010, 0.1, 2.5s ID 36-8: * 8 4 162 P-31m 8.82 6k 2c , vol=127.9 ų 0.986, -3.401, 0.003, 0.089 3.407, 0.999, 0.010, 0.1, 2.9s [best-energy-ok] ID 37-9: * 8 4 162 P-31m 8.82 6k 2c , vol=127.9 ų 0.987, -3.402, 0.001, 0.104 3.410, 0.999, 0.010, 0.1, 3.1s Metrics: Wr=3.4071, R2=0.9988, Chi2=0.0102, score=0.1333, accepted=True, E=-3.4014, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.4071, R2=0.9988, Chi2=0.0102 Best structure saved to 0510/cifs/Match_Ag3O_162.cif Accepted solution: spg=162, Wr=3.4071, R2=0.9988, Chi2=0.0102, score=0.1333, E=-3.4014, dE=0.0008, Good fit found early: spg=162, R2=0.9988, Chi2=0.0102, dE_global=0.0008. Stopping search after pair 9/1310 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 29.2s 2) Structure inference: 4m 21.5s Total: 18m 50.6s Best solution: spg=162, Wr=3.4071, R2=0.9988, Chi2=0.0102, score=0.1333, E=-3.4014, dE=0.0008, Return best result in spg=162. Best inferred-SG score observed: 0.1333