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NaO6W2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaO6W2
Crystal Systemtetragonal
Input SG139
Solved SG99
R20.9948
Chi20.0959
Rwp/Wr7.1653
Statusaccepted
Valid Structures10
Candidates521
Total Time7m 42.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs298
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
248 1 141 843.1 0.0483 57 15 1.476 11.051 6.904 249 5 63 476.0 0.0226 253 11 1.493 11.051 5.517 7.807 250 1 119 900.1 0.0218 120 13 1.505 17.473 2.948 251 5 63 476.0 0.0226 257 11 1.505 7.807 5.517 11.051 252 1 117 476.7 0.0368 81 27 1.569 11.051 3.904 253 1 117 595.9 0.0255 87 27 1.572 12.356 3.904 254 5 63 529.6 0.0163 361 10 1.580 7.807 11.051 6.138 255 5 63 529.6 0.0163 362 10 1.582 6.138 11.051 7.807 256 5 63 476.0 0.0226 285 11 1.585 11.051 7.807 5.517 257 5 63 476.0 0.0226 291 11 1.602 5.517 7.807 11.051 258 1 114 476.7 0.0511 81 22 1.623 11.051 3.904 259 1 86 476.7 0.0391 100 23 1.655 11.051 3.904 260 1 122 900.1 0.0218 161 13 1.743 17.473 2.948 261 5 63 476.0 0.0226 353 11 1.764 7.807 11.051 5.517 262 5 63 476.0 0.0226 355 11 1.769 5.517 11.051 7.807 263 1 119 1207.2 0.0190 129 15 1.828 17.473 3.954 264 1 119 874.8 0.0462 117 12 1.907 15.629 3.581 265 1 88 843.1 0.0483 96 15 1.915 11.051 6.904 266 5 62 529.6 0.0163 554 10 1.957 7.807 11.051 6.138 267 5 62 529.6 0.0163 554 10 1.957 6.138 11.051 7.807 268 1 88 1149.4 0.0278 110 16 1.978 15.629 4.706 269 1 122 1207.2 0.0190 165 15 2.067 17.473 3.954 270 1 191 1458.9 0.0112 119 28 2.102 7.809 27.628 271 1 119 1149.4 0.0278 126 16 2.117 15.629 4.706 272 5 62 529.6 0.0163 658 10 2.133 6.138 7.807 11.051 273 5 62 529.6 0.0163 658 10 2.133 11.051 7.807 6.138 274 1 122 874.8 0.0462 147 12 2.137 15.629 3.581 275 5 62 476.0 0.0226 519 11 2.139 7.807 11.051 5.517 276 5 62 476.0 0.0226 519 11 2.139 5.517 11.051 7.807 277 1 119 843.1 0.0483 120 15 2.142 11.051 6.904 278 1 122 843.1 0.0483 123 15 2.168 11.051 6.904 279 5 62 529.6 0.0163 684 10 2.175 7.807 6.138 11.051 280 5 62 529.6 0.0163 684 10 2.175 11.051 6.138 7.807 281 1 117 550.3 0.0772 87 24 2.221 7.814 9.012 282 1 122 1149.4 0.0278 151 16 2.317 15.629 4.706 283 1 163 967.7 0.0128 198 28 2.336 6.380 27.449 284 5 62 476.0 0.0226 623 11 2.343 11.051 7.807 5.517 285 5 62 476.0 0.0226 623 11 2.343 5.517 7.807 11.051 286 1 114 550.3 0.0723 87 29 2.371 7.814 9.012 287 1 86 550.3 0.0723 92 29 2.438 7.814 9.012 288 5 62 476.0 0.0226 675 11 2.439 7.807 5.517 11.051 289 5 62 476.0 0.0226 675 11 2.439 11.051 5.517 7.807 290 1 191 1171.5 0.0212 119 30 2.516 7.823 22.102 291 2 138 550.3 0.0723 98 29 2.516 7.814 9.012 292 1 96 550.3 0.0723 99 29 2.529 7.814 9.012 293 1 83 476.7 0.0368 220 27 2.587 11.051 3.904 294 1 83 595.9 0.0255 240 27 2.611 12.356 3.904 295 1 83 550.3 0.0723 140 29 3.007 7.814 9.012 296 1 163 904.9 0.0557 114 29 3.135 11.033 8.584 297 2 163 637.9 0.1662 195 30 5.420 6.868 15.615 298 1 191 1269.0 0.0586 255 30 5.759 15.568 6.046 [Pair 1/298] vol=118.8 ų, spg=123, dims= 5.521 3.896: 3 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=5, wyckoff=[['1d'], ['4i', '1b', '1a'], ['2g']] WP #2: spg=123, count=1, dof=2, n_wps=5, wyckoff=[['1d'], ['2h', '2f', '2e'], ['2g']] WP #3: spg=123, count=2, dof=2, n_wps=5, wyckoff=[['1a'], ['4i', '1d', '1b'], ['2h']] [Pair 2/298] vol=118.8 ų, spg=99, dims= 5.521 3.896: 2 WP choices. WP #1: spg=99, count=1, dof=7, n_wps=7, wyckoff=[['1b'], ['2c', '2c', '1b', '1b'], ['1a', '1a']] WP #2: spg=99, count=1, dof=6, n_wps=5, wyckoff=[['1a'], ['4d', '1b', '1a'], ['2c']] ID 1-2: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.985, -5.321, 0.077, 0.052 7.165, 0.995, 0.096, -1.4, 12.1s [best-energy-ok] ID 2-6: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.984, -5.550, 0.002, 0.072 7.395, 0.994, 0.102, -1.5, 3.6s ID 3-8: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.983, -5.508, 0.011, 0.064 16.126, 0.974, 0.486, -5.1, 3.4s ID 4-9: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.984, -5.320, 0.071, 0.097 12.213, 0.985, 0.279, -3.5, 3.8s ID 5-11: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.983, -5.508, 0.011, 0.067 17.425, 0.969, 0.567, -5.6, 3.3s ID 6-12: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.984, -5.550, 0.002, 0.072 7.920, 0.994, 0.117, -1.7, 3.9s ID 7-13: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.983, -5.509, 0.010, 0.073 8.071, 0.993, 0.122, -1.8, 4.1s ID 8-14: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.985, -5.321, 0.076, 0.098 17.134, 0.970, 0.548, -5.5, 3.6s ID 9-15: * 9 8 99 P4mm 6.81 1a 4d 1b 1a 2c , vol=118.8 ų 0.984, -5.550, 0.002, 0.072 7.395, 0.994, 0.102, -1.5, 3.4s Metrics: Wr=7.1653, R2=0.9948, Chi2=0.0959, score=-1.3931, accepted=True, E=-5.3211, dE=0.2291 Final refinement results: Wr=7.1653, R2=0.9948, Chi2=0.0959 Best structure saved to 0510/cifs/Match_NaO6W2_99.cif Accepted solution: spg=99, Wr=7.1653, R2=0.9948, Chi2=0.0959, score=-1.3931, E=-5.3211, dE=0.2291, Good fit found for spg=99, but skipping quality-based early stop because dE_global=0.2291 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. [Pair 3/298] vol=84.0 ų, spg=123, dims= 5.517 2.760: 3 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=5, wyckoff=[['1d'], ['4i', '1b', '1a'], ['2g']] WP #2: spg=123, count=1, dof=2, n_wps=5, wyckoff=[['1d'], ['2h', '2f', '2e'], ['2g']] WP #3: spg=123, count=2, dof=2, n_wps=5, wyckoff=[['1a'], ['4i', '1d', '1b'], ['2h']] [Pair 4/298] vol=286.9 ų, spg=65, dims= 11.031 2.353 11.051: 3 WP choices. WP #1: spg=65, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['8p', '4i'], ['4j']] WP #2: spg=65, count=1, dof=4, n_wps=5, wyckoff=[['2a'], ['4j', '4j', '4i'], ['4i']] WP #3: spg=65, count=1, dof=4, n_wps=5, wyckoff=[['2a'], ['4j', '4i', '4i'], ['4j']] [Pair 5/298] vol=286.9 ų, spg=53, dims= 11.031 2.353 11.051: 1 WP choices. WP #1: spg=53, count=2, dof=5, n_wps=4, wyckoff=[['2a'], ['8i', '4g'], ['4f']] ID 10-5: * 18 8 53 Pmna 5.63 2a 8i 4g 4f , vol=286.9 ų 0.140, -3.199, 0.004, 0.270 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: 5m 09.6s 2) Structure inference: 2m 33.1s Total: 7m 42.7s Best solution: spg=99, Wr=7.1653, R2=0.9948, Chi2=0.0959, score=-1.3931, E=-5.3211, dE=0.2291, Return best result in spg=99. Best inferred-SG score observed: -1.3931