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IrNiPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIrNiPm2
Crystal Systemcubic
Input SG225
Solved SG166
R20.9989
Chi20.0088
Rwp/Wr3.2765
Statusaccepted
Valid Structures10
Candidates1148
Total Time11m 29.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs394
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
356 5 59 207.4 0.0458 61 13 2.679 14.062 4.218 3.497 357 2 25 77.5 0.0955 64 19 2.690 2.472 3.881 8.081 358 1 142 1370.8 0.0046 49 17 2.781 9.895 14.000 359 1 31 197.5 0.0832 44 13 2.819 6.988 3.499 8.081 360 1 31 207.4 0.0458 68 13 2.829 4.218 3.497 14.062 361 4 25 242.4 0.0040 280 20 2.859 7.009 4.944 6.994 362 5 59 207.4 0.0458 71 13 2.891 4.218 14.062 3.497 363 5 59 155.1 0.0770 61 14 2.950 8.081 4.944 3.881 364 5 59 155.1 0.0770 65 14 3.046 4.944 8.081 3.881 365 5 59 155.1 0.0770 79 14 3.358 8.081 3.881 4.944 366 5 59 197.5 0.0832 63 13 3.373 8.081 6.988 3.499 367 5 59 197.5 0.0832 65 13 3.426 6.988 8.081 3.499 368 5 59 155.1 0.0770 84 14 3.462 3.881 8.081 4.944 369 4 25 231.7 0.0083 244 22 3.661 6.266 6.994 5.286 370 1 31 197.5 0.0833 36 28 3.670 8.081 6.988 3.499 371 2 123 296.7 0.0968 24 28 3.900 4.948 12.121 372 4 25 231.7 0.0083 288 22 3.978 5.286 6.266 6.994 373 4 25 231.7 0.0083 288 22 3.978 5.286 6.994 6.266 374 1 31 197.5 0.0834 44 29 4.131 6.988 8.081 3.499 375 4 25 231.6 0.0504 184 9 4.317 3.535 24.338 2.691 376 1 88 1370.8 0.0046 124 17 4.423 9.895 14.000 377 2 164 688.1 0.0020 304 28 4.470 6.997 16.229 378 2 127 296.7 0.0968 32 28 4.504 4.948 12.121 379 1 31 197.5 0.0833 56 28 4.577 3.499 6.988 8.081 380 1 31 197.5 0.0834 56 29 4.660 3.499 8.081 6.988 381 5 59 155.1 0.0770 155 14 4.703 4.944 3.881 8.081 382 5 59 155.1 0.0770 156 14 4.718 3.881 4.944 8.081 383 4 25 231.6 0.0504 228 9 4.805 2.691 24.338 3.535 384 7 123 148.2 0.0938 156 13 4.823 3.496 12.128 385 2 191 522.2 0.1437 24 20 5.157 4.718 27.088 386 5 59 197.5 0.0833 117 28 6.616 8.081 3.499 6.988 387 5 59 197.5 0.0833 122 28 6.756 3.499 8.081 6.988 388 5 59 197.5 0.0834 155 29 7.753 6.988 3.499 8.081 389 5 59 197.5 0.0834 158 29 7.827 3.499 6.988 8.081 390 4 25 213.4 0.0938 208 19 7.988 6.262 8.081 4.218 391 4 25 213.4 0.0938 296 19 9.529 4.218 8.081 6.262 392 4 25 231.6 0.0504 1068 9 10.400 2.691 3.535 24.338 393 4 25 213.4 0.0938 368 19 10.625 6.262 4.218 8.081 394 2 164 522.2 0.1437 394 20 20.896 4.718 27.088 [Pair 1/394] vol=342.0 ų, spg=225, dims= 6.993: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 10.51 4b 4a 8c , vol=342.0 ų 0.987, -6.503, 0.003, 0.000 3.279, 0.999, 0.009, 0.2, 8.2s [best-energy-ok] Metrics: Wr=3.2787, R2=0.9989, Chi2=0.0088, score=0.1851, accepted=True, E=-6.5029, dE=0.0000 Final refinement results: Wr=3.2787, R2=0.9989, Chi2=0.0088 Best structure saved to 0510/cifs/Match_IrNiPm2_225.cif Accepted solution: spg=225, Wr=3.2787, R2=0.9989, Chi2=0.0088, score=0.1851, E=-6.5029, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/394] vol=342.0 ų, spg=216, dims= 6.993: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 10.51 4d 4b 4c 4a , vol=342.0 ų 0.984, -6.153, 0.022, 0.000 6.027, 0.996, 0.030, -0.9, 1.8s [Pair 3/394] vol=171.0 ų, spg=139, dims= 4.945 6.995: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 3-1: * 8 2 139 I4/mmm 10.50 2b 2a 4d , vol=171.0 ų 0.987, -6.503, 0.003, 0.000 3.277, 0.999, 0.009, 0.2, 1.9s [best-energy-ok] Metrics: Wr=3.2770, R2=0.9989, Chi2=0.0088, score=0.1858, accepted=True, E=-6.5030, dE=0.0000 Final refinement results: Wr=3.2770, R2=0.9989, Chi2=0.0088 Best structure saved to 0510/cifs/Match_IrNiPm2_139.cif Accepted solution: spg=139, Wr=3.2770, R2=0.9989, Chi2=0.0088, score=0.1858, E=-6.5030, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 3 structures have been explored [Pair 4/394] vol=256.6 ų, spg=166, dims= 4.945 12.121: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 4-3: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.503, 0.003, 0.000 3.277, 0.999, 0.009, 0.2, 2.7s [best-energy-ok] ID 5-4: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.503, 0.003, 0.000 3.277, 0.999, 0.009, 0.2, 2.3s ID 6-5: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.501, 0.003, 0.235 3.438, 0.999, 0.010, 0.1, 2.3s ID 7-6: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.500, 0.003, 0.269 3.283, 0.999, 0.009, 0.2, 2.6s ID 8-11: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.500, 0.003, 0.269 3.283, 0.999, 0.009, 0.2, 2.1s ID 9-12: * 12 3 166 R-3m 10.50 3b 3a 6c , vol=256.6 ų 0.986, -6.501, 0.003, 0.235 3.438, 0.999, 0.010, 0.1, 2.8s Metrics: Wr=3.2765, R2=0.9989, Chi2=0.0088, score=0.1860, accepted=True, E=-6.5030, dE=0.0000 Final refinement results: Wr=3.2765, R2=0.9989, Chi2=0.0088 Best structure saved to 0510/cifs/Match_IrNiPm2_166.cif Accepted solution: spg=166, Wr=3.2765, R2=0.9989, Chi2=0.0088, score=0.1860, E=-6.5030, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 9 structures have been explored [Pair 5/394] vol=76.5 ų, spg=47, dims= 4.943 6.997 2.212: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 10-1: * 4 3 47 Pmmm 11.74 1g 1d 1f 1a , vol=76.5 ų 0.321, -4.849, 0.161, 0.000 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: 9m 53.1s 2) Structure inference: 1m 36.2s Total: 11m 29.3s Best solution: spg=166, Wr=3.2765, R2=0.9989, Chi2=0.0088, score=0.1860, E=-6.5030, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.1860