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AgLiO2_53
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgLiO2
Crystal Systemorthorhombic
Input SG53
Solved SG53
R20.9986
Chi20.026
Rwp/Wr3.6764
Statusaccepted
Valid Structures10
Candidates535
Total Time15m 53.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs260
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
194 1 58 599.9 0.0248 368 19 4.492 9.521 31.371 2.008 195 1 44 649.9 0.0547 343 10 4.591 2.735 9.521 24.956 196 1 44 649.9 0.0547 343 10 4.591 9.521 2.735 24.956 197 1 58 730.0 0.0275 368 15 4.617 31.371 9.521 2.444 198 1 58 730.0 0.0275 368 15 4.617 9.521 31.371 2.444 199 1 58 682.2 0.0797 184 15 4.829 6.221 10.877 10.082 200 1 58 682.2 0.0797 184 15 4.829 10.877 6.221 10.082 201 1 74 808.1 0.0791 123 20 4.909 5.930 20.914 6.516 202 1 74 808.1 0.0791 123 20 4.909 20.914 5.930 6.516 203 4 65 664.6 0.0449 294 16 4.936 10.888 6.221 9.812 204 1 61 730.0 0.0592 336 10 4.971 31.371 9.521 2.444 205 1 61 730.0 0.0592 336 10 4.971 2.444 31.371 9.521 206 1 61 730.0 0.0592 336 10 4.971 9.521 2.444 31.371 207 1 74 822.0 0.1038 135 15 5.049 16.578 5.208 9.521 208 1 74 822.0 0.1038 135 15 5.049 5.208 16.578 9.521 209 1 61 850.9 0.0380 336 13 5.068 31.371 9.521 2.849 210 1 61 850.9 0.0380 336 13 5.068 9.521 2.849 31.371 211 1 61 850.9 0.0380 336 13 5.068 2.849 31.371 9.521 212 4 65 661.3 0.0765 288 11 5.070 19.625 10.833 3.110 213 1 58 770.4 0.0323 350 16 5.085 29.766 9.521 2.719 214 1 58 770.4 0.0323 350 16 5.085 9.521 29.766 2.719 215 4 65 664.6 0.0449 318 16 5.133 6.221 10.888 9.812 216 3 74 649.9 0.0547 433 10 5.158 9.521 2.735 24.956 217 2 64 1329.2 0.0225 318 14 5.175 19.625 6.221 10.888 218 2 64 1329.2 0.0161 496 12 5.264 10.888 19.625 6.221 219 1 63 1125.6 0.0288 260 18 5.349 6.239 9.458 19.075 220 4 65 673.4 0.0503 324 16 5.460 9.521 6.221 11.370 221 3 74 649.9 0.0547 489 10 5.481 2.735 9.521 24.956 222 1 74 808.1 0.0509 193 23 5.512 5.930 6.516 20.914 223 1 74 808.1 0.0509 193 23 5.512 6.516 5.930 20.914 224 4 65 661.3 0.0765 342 11 5.524 10.833 19.625 3.110 225 4 65 673.4 0.0503 342 16 5.609 6.221 9.521 11.370 226 1 63 850.9 0.0476 444 10 5.654 2.849 31.371 9.521 227 1 61 820.2 0.0362 240 26 5.733 16.465 5.208 9.565 228 1 61 820.2 0.0362 240 26 5.733 5.208 9.565 16.465 229 1 61 820.2 0.0362 240 26 5.733 9.565 16.465 5.208 230 4 65 599.9 0.0782 372 12 5.761 31.371 2.008 9.521 231 2 64 1285.3 0.0241 478 12 5.966 11.088 18.575 6.241 232 2 64 1329.2 0.0329 444 11 6.365 10.888 6.221 19.625 233 2 64 1125.6 0.0288 496 14 6.565 6.239 9.458 19.075 234 2 64 1329.2 0.0200 552 16 6.929 6.221 19.625 10.888 235 4 65 599.9 0.0782 546 12 6.979 2.008 31.371 9.521 236 2 64 1329.2 0.0330 516 12 7.152 6.221 10.888 19.625 237 4 55 664.6 0.0449 712 16 7.681 6.221 10.888 9.812 238 4 55 664.6 0.0449 712 16 7.681 10.888 6.221 9.812 239 4 62 673.4 0.0503 650 16 7.733 9.521 11.370 6.221 240 4 62 649.9 0.0547 1026 10 7.940 2.735 9.521 24.956 241 4 55 673.4 0.0503 688 16 7.956 9.521 6.221 11.370 242 4 55 673.4 0.0503 688 16 7.956 6.221 9.521 11.370 243 4 62 673.4 0.0297 650 27 8.036 6.221 11.370 9.521 244 4 62 599.9 0.0337 1278 15 8.465 31.371 9.521 2.008 245 4 62 673.4 0.0503 780 16 8.471 9.521 6.221 11.370 246 4 62 673.4 0.0503 780 16 8.471 11.370 6.221 9.521 247 4 62 673.4 0.0297 702 28 8.499 6.221 9.521 11.370 248 4 62 649.9 0.0547 1208 10 8.615 9.521 2.735 24.956 249 4 62 599.9 0.0248 1460 18 8.721 9.521 2.008 31.371 250 4 55 673.4 0.0503 848 16 8.833 9.521 11.370 6.221 251 4 55 673.4 0.0503 848 16 8.833 11.370 9.521 6.221 252 4 55 599.9 0.0264 1616 17 9.147 31.371 9.521 2.008 253 4 55 599.9 0.0264 1616 17 9.147 9.521 31.371 2.008 254 4 55 646.1 0.0602 1336 10 9.386 24.956 9.521 2.719 255 4 55 646.1 0.0602 1336 10 9.386 9.521 24.956 2.719 256 2 64 1197.3 0.0215 772 24 9.694 4.009 31.371 9.521 257 4 55 661.3 0.0765 1184 11 10.279 10.833 19.625 3.110 258 4 55 661.3 0.0765 1184 11 10.279 19.625 10.833 3.110 259 4 55 599.9 0.0782 1392 12 11.143 31.371 2.008 9.521 260 4 55 599.9 0.0782 1392 12 11.143 2.008 31.371 9.521 [Pair 1/260] vol=98.1 ų, spg=53, dims= 5.438 4.757 3.792: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-2: * 8 4 53 Pmna 4.97 2d 2b 4g , vol=98.1 ų 0.898, -3.571, 0.022, 0.000 27.950, 0.919, 1.500, -10.1, 18.3s [best-energy-ok] ID 2-3: * 8 4 53 Pmna 4.97 2d 2b 4g , vol=98.1 ų 0.977, -4.384, 0.001, 0.084 3.676, 0.999, 0.026, 0.0, 2.7s [best-energy-ok] ID 3-4: * 8 4 53 Pmna 4.97 2d 2b 4g , vol=98.1 ų 0.977, -4.384, 0.001, 0.084 3.676, 0.999, 0.026, 0.0, 2.6s Metrics: Wr=3.6764, R2=0.9986, Chi2=0.0260, score=0.0221, accepted=True, E=-4.3844, dE=0.0000 Final refinement results: Wr=3.6764, R2=0.9986, Chi2=0.0260 Best structure saved to 0510/cifs/Match_AgLiO2_53.cif Accepted solution: spg=53, Wr=3.6764, R2=0.9986, Chi2=0.0260, score=0.0221, E=-4.3844, dE=0.0000, Good fit found for spg=53, but skipping early stop because only 3 structures have been explored [Pair 2/260] vol=98.1 ų, spg=17, dims= 3.792 4.757 5.438: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2c'], ['2d', '2b']] ID 4-2: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.878, -3.703, 0.114, 0.079 6.959, 0.995, 0.093, -1.3, 2.7s ID 5-3: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.594, -3.691, 0.111, 0.172 ID 6-4: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.937, -3.728, 0.023, 0.096 6.104, 0.996, 0.072, -1.0, 2.8s ID 7-5: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.853, -3.702, 0.113, 0.075 55.145, 0.683, 5.840, -22.2, 1.2s ID 8-6: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.684, -3.690, 0.013, 0.078 ID 9-7: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.526, -2.953, 0.063, 0.278 ID 10-8: * 8 7 17 P2221 4.97 2a 2c 2d 2b , vol=98.1 ų 0.935, -3.717, 0.074, 0.137 7.418, 0.994, 0.106, -1.5, 4.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 16.4s 2) Structure inference: 1m 37.6s Total: 15m 53.9s Best solution: spg=53, Wr=3.6764, R2=0.9986, Chi2=0.0260, score=0.0221, E=-4.3844, dE=0.0000, Return best result in spg=53. Best inferred-SG score observed: 0.0221