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H2Ni2Th_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH2Ni2Th
Crystal Systemhexagonal
Input SG191
Solved SG156
R20.9986
Chi20.0155
Rwp/Wr3.6487
Statusaccepted
Valid Structures10
Candidates41
Total Time3h 17m 32.6s
Search Details
Phase 1 SGs82
Phase 2 Pairs19
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 66/82: spg=141 | Found 4 cell(s): vol=531.8–1273.6 ų Phase 1 — rank 67/82: spg=140 | Found 5 cell(s): vol=973.9–1352.5 ų Phase 1 — rank 68/82: spg=120 | Found 5 cell(s): vol=973.9–1352.5 ų Phase 1 — rank 69/82: spg=108 | Found 5 cell(s): vol=973.9–1352.5 ų Phase 1 — rank 70/82: spg=139 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 71/82: spg=121 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 72/82: spg=119 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 73/82: spg=107 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 74/82: spg=97 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 75/82: spg=87 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 76/82: spg=82 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 77/82: spg=79 | Found 8 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 78/82: spg=98 | Found 7 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 79/82: spg=80 | Found 7 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 80/82: spg=88 | Found 4 cell(s): vol=531.8–1273.6 ų Phase 1 — rank 81/82: spg=122 | Found 7 cell(s): vol=531.8–1484.0 ų Phase 1 — rank 82/82: spg=109 | Found 7 cell(s): vol=531.8–1484.0 ų Phase 2: ranked 19 (cell, SPG) pair(s) from 82 seed SPG candidates. Volume range: 57.5–517.4 ų | Total candidates: 41 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 191 57.5 0.0001 0 0 0.004 4.328 3.544 2 4 187 57.5 0.0001 12 0 0.016 4.328 3.544 3 3 164 57.5 0.0001 18 0 0.019 4.328 3.544 4 3 156 57.5 0.0001 45 0 0.030 4.328 3.544 5 1 150 115.0 0.0001 15 8 0.074 4.328 7.088 6 2 189 115.0 0.0001 16 8 0.076 4.328 7.088 7 1 147 172.5 0.0001 46 6 0.140 4.328 10.632 8 2 187 115.0 0.0001 56 8 0.143 4.328 7.088 9 2 186 115.0 0.0001 70 8 0.160 4.328 7.088 10 2 164 115.0 0.0001 70 8 0.160 4.328 7.088 11 2 154 172.5 0.0001 60 6 0.160 4.328 10.632 12 1 147 172.5 0.0001 37 12 0.171 7.496 3.544 13 7 194 115.0 0.0001 84 8 0.175 4.328 7.088 14 2 156 115.0 0.0001 140 8 0.226 4.328 7.088 15 1 148 517.4 0.0001 58 7 0.291 7.496 10.632 16 1 176 344.9 0.0001 70 25 0.470 7.496 7.088 17 2 164 459.9 0.0001 204 30 1.011 8.656 7.088 18 1 176 344.6 0.0485 40 8 2.487 4.345 21.072 19 2 164 488.9 0.0166 156 20 5.816 12.268 3.751 [Pair 1/19] vol=57.5 ų, spg=191, dims= 4.328 3.544: 2 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['1a']] ID 1-1: * 5 2 191 P6/mmm 10.15 2d 2c 1a , vol=57.5 ų 0.659, -4.661, 0.135, 0.000 WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2d'], ['1a']] ID 2-1: * 5 2 191 P6/mmm 10.15 2c 2d 1a , vol=57.5 ų 0.984, -5.529, 0.001, 0.000 3.649, 0.999, 0.015, 0.0, 8.9s [best-energy-ok] Metrics: Wr=3.6487, R2=0.9986, Chi2=0.0155, score=0.0354, accepted=True, E=-5.5290, dE=0.0000 Final refinement results: Wr=3.6487, R2=0.9986, Chi2=0.0155 Best structure saved to 0510/cifs/Match_H2Ni2Th_191.cif Accepted solution: spg=191, Wr=3.6487, R2=0.9986, Chi2=0.0155, score=0.0354, E=-5.5290, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/19] vol=57.5 ų, spg=187, dims= 4.328 3.544: 4 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['2g'], ['1e', '1c'], ['1f']] WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e', '1c'], ['2g'], ['1f']] WP #3: spg=187, count=2, dof=1, n_wps=4, wyckoff=[['2i'], ['1d', '1a'], ['1c']] WP #4: spg=187, count=2, dof=1, n_wps=4, wyckoff=[['1d', '1a'], ['2i'], ['1c']] [Pair 3/19] vol=57.5 ų, spg=164, dims= 4.328 3.544: 3 WP choices. WP #1: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['2d'], ['2c'], ['1b']] WP #2: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['2c'], ['2d'], ['1b']] WP #3: spg=164, count=25, dof=2, n_wps=3, wyckoff=[['2d'], ['2d'], ['1b']] ID 3-1: * 5 4 164 P-3m1 10.15 2d 2d 1b , vol=57.5 ų 0.984, -5.527, 0.005, 0.135 5.078, 0.997, 0.030, -0.5, 1.8s [best-energy-ok] ID 4-3: * 5 4 164 P-3m1 10.15 2d 2d 1b , vol=57.5 ų 0.984, -5.523, 0.007, 0.200 3.683, 0.999, 0.016, 0.0, 2.0s [best-energy-ok] Metrics: Wr=3.6827, R2=0.9986, Chi2=0.0158, score=0.0217, accepted=True, E=-5.5233, dE=0.0057 Final refinement results: Wr=3.6827, R2=0.9986, Chi2=0.0158 Best structure saved to 0510/cifs/Match_H2Ni2Th_164.cif Accepted solution: spg=164, Wr=3.6827, R2=0.9986, Chi2=0.0158, score=0.0217, E=-5.5233, dE=0.0057, Good fit found for spg=164, but skipping early stop because only 4 structures have been explored [Pair 4/19] vol=57.5 ų, spg=156, dims= 4.328 3.544: 3 WP choices. WP #1: spg=156, count=1, dof=5, n_wps=5, wyckoff=[['1c', '1b'], ['1b', '1a'], ['1a']] WP #2: spg=156, count=1, dof=5, n_wps=5, wyckoff=[['1b', '1a'], ['1c', '1b'], ['1a']] ID 5-2: * 5 7 156 P3m1 10.15 1b 1a 1c 1b 1a , vol=57.5 ų 0.984, -5.145, 0.029, 0.057 3.797, 0.999, 0.017, -0.0, 2.0s ID 6-3: * 5 7 156 P3m1 10.15 1b 1a 1c 1b 1a , vol=57.5 ų 0.984, -5.144, 0.029, 0.077 3.801, 0.999, 0.017, -0.0, 1.8s ID 7-7: * 5 7 156 P3m1 10.15 1b 1a 1c 1b 1a , vol=57.5 ų 0.984, -5.145, 0.028, 0.097 4.538, 0.998, 0.024, -0.3, 1.9s ID 8-12: * 5 7 156 P3m1 10.15 1b 1a 1c 1b 1a , vol=57.5 ų 0.984, -5.144, 0.027, 0.093 4.211, 0.998, 0.021, -0.2, 1.7s ID 9-15: * 5 7 156 P3m1 10.15 1b 1a 1c 1b 1a , vol=57.5 ų 0.984, -5.143, 0.029, 0.090 3.710, 0.999, 0.016, 0.0, 1.9s WP #3: spg=156, count=4, dof=5, n_wps=5, wyckoff=[['1c', '1a'], ['1c', '1a'], ['1b']] ID 10-2: * 5 7 156 P3m1 10.15 1c 1a 1c 1a 1b , vol=57.5 ų 0.984, -5.533, 0.006, 0.082 3.685, 0.999, 0.016, 0.0, 2.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.6849, R2=0.9986, Chi2=0.0158, score=0.0208, accepted=True, E=-5.5326, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6849, R2=0.9986, Chi2=0.0158 Best structure saved to 0510/cifs/Match_H2Ni2Th_156.cif Accepted solution: spg=156, Wr=3.6849, R2=0.9986, Chi2=0.0158, score=0.0208, E=-5.5326, dE=0.0000, Good fit found early: spg=156, R2=0.9986, Chi2=0.0158, dE_global=0.0000. Stopping search after pair 4/19 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 51.7s 2) Structure inference: 3h 14m 40.9s Total: 3h 17m 32.6s Best solution: spg=191, Wr=3.6487, R2=0.9986, Chi2=0.0155, score=0.0354, E=-5.5290, dE=0.0035, Return best result in spg=191. Best inferred-SG score observed: 0.0354