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NaNiO2_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaNiO2
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9929
Chi20.0974
Rwp/Wr8.0847
Statusaccepted
Valid Structures53
Candidates1309
Total Time26m 23.2s
Search Details
Phase 1 SGs154
Phase 2 Pairs494
Refined Structures44
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
470 4 62 589.9 0.0335 892 15 3.701 20.309 10.668 2.723 471 4 55 516.1 0.0532 640 17 3.741 5.052 9.576 10.668 472 4 55 516.1 0.0532 640 17 3.741 9.576 5.052 10.668 473 4 62 625.2 0.0335 640 21 3.785 7.248 10.668 8.085 474 4 62 516.1 0.0299 630 29 3.807 10.668 9.576 5.052 475 4 55 413.4 0.0412 976 19 3.936 10.668 14.361 2.698 476 4 55 413.4 0.0412 976 19 3.936 14.361 10.668 2.698 477 4 62 625.2 0.0335 718 21 4.009 10.668 7.248 8.085 478 4 55 589.9 0.0488 960 12 4.023 2.723 20.309 10.668 479 4 55 589.9 0.0488 960 12 4.023 20.309 2.723 10.668 480 4 55 442.9 0.0822 600 18 4.105 5.052 8.219 10.668 481 4 55 442.9 0.0822 600 18 4.105 8.219 5.052 10.668 482 2 64 1046.6 0.0450 764 10 4.258 2.789 10.668 35.173 483 4 62 582.4 0.0226 1470 17 4.282 35.037 3.080 5.397 484 4 62 582.4 0.0234 1470 18 4.455 5.397 3.080 35.037 485 4 62 589.9 0.0406 892 19 4.470 2.723 10.668 20.309 486 4 55 582.4 0.0226 1624 18 4.624 35.037 5.397 3.080 487 4 55 582.4 0.0226 1624 18 4.624 5.397 35.037 3.080 488 4 62 589.9 0.0335 1100 20 4.709 10.668 2.723 20.309 489 4 55 431.6 0.0450 1616 16 4.943 35.037 5.397 2.283 490 4 55 431.6 0.0450 1616 16 4.943 5.397 35.037 2.283 491 4 62 503.8 0.0576 1176 18 5.316 2.698 6.376 29.279 492 4 62 442.9 0.0845 698 29 5.626 10.668 5.052 8.219 493 4 55 503.8 0.1150 1416 12 6.363 6.376 29.279 2.698 494 4 55 503.8 0.1150 1416 12 6.363 29.279 6.376 2.698 [Pair 1/494] vol=329.1 ų, spg=74, dims= 21.336 5.397 2.858: 1 WP choices. WP #1: spg=74, count=2, dof=3, n_wps=7, wyckoff=[['4d', '4b'], ['4c', '4a'], ['8g', '4e', '4e']] [Pair 2/494] vol=164.6 ų, spg=9, dims= 2.858 5.397 11.046 74.970: 1 WP choices. WP #1: spg=9, count=15, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 1-1: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.760, -3.591, 0.170, 0.088 67.019, 0.512, 6.695, -27.4, 10.5s [best-energy-ok] ID 2-2: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.783, -4.557, 0.003, 0.036 62.157, 0.581, 5.759, -25.1, 2.1s [best-energy-ok] ID 3-3: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.890, -3.568, 0.179, 0.096 15.588, 0.974, 0.362, -4.8, 4.1s ID 4-4: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.817, -4.583, 0.001, 0.085 57.487, 0.641, 4.926, -23.0, 1.6s [best-energy-ok] ID 5-8: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.813, -4.583, 0.001, 0.061 58.320, 0.631, 5.070, -23.4, 2.0s ID 6-9: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.814, -4.583, 0.001, 0.072 58.269, 0.631, 5.061, -23.4, 1.8s ID 7-11: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.873, -3.603, 0.173, 0.091 60.838, 0.598, 5.517, -24.5, 2.5s ID 8-12: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.798, -3.578, 0.184, 0.082 58.427, 0.629, 5.089, -23.4, 2.4s ID 9-13: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.786, -4.556, 0.004, 0.061 60.906, 0.597, 5.530, -24.6, 2.1s ID 10-14: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.852, -3.567, 0.189, 0.085 61.941, 0.584, 5.719, -25.0, 2.5s ID 11-15: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.946, -4.592, 0.001, 0.067 8.102, 0.993, 0.098, -1.8, 2.9s [best-energy-ok] ID 12-16: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.945, -4.592, 0.002, 0.087 8.129, 0.993, 0.098, -1.8, 3.1s ID 13-17: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.688, -2.615, 0.035, 0.096 ID 14-18: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.810, -4.580, 0.004, 0.097 59.245, 0.619, 5.232, -23.8, 1.9s ID 15-19: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.907, -3.588, 0.182, 0.070 18.012, 0.965, 0.484, -5.9, 4.0s ID 16-21: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.945, -4.593, 0.003, 0.083 8.399, 0.992, 0.105, -1.9, 2.4s ID 17-22: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.784, -4.556, 0.004, 0.055 60.852, 0.598, 5.520, -24.5, 2.2s ID 18-23: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.817, -4.583, 0.001, 0.069 57.012, 0.647, 4.845, -22.8, 1.8s ID 19-25: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.868, -3.603, 0.176, 0.080 62.459, 0.577, 5.815, -25.3, 2.6s ID 20-26: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.909, -3.588, 0.184, 0.053 20.307, 0.955, 0.615, -6.8, 3.5s ID 21-28: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.817, -4.583, 0.002, 0.056 57.590, 0.640, 4.944, -23.1, 1.8s ID 22-29: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.716, -3.586, 0.190, 0.061 ID 23-30: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.839, -2.402, 0.144, 0.081 11.947, 0.985, 0.213, -3.3, 20.9s ID 24-31: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.779, -3.581, 0.176, 0.067 ID 25-32: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.810, -4.582, 0.003, 0.094 58.921, 0.623, 5.175, -23.7, 1.8s ID 26-34: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.812, -4.583, 0.002, 0.075 58.531, 0.628, 5.107, -23.5, 2.0s ID 27-36: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.815, -4.583, 0.001, 0.078 58.014, 0.635, 5.017, -23.3, 1.4s ID 28-39: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.848, -3.577, 0.185, 0.059 52.414, 0.702, 4.095, -20.7, 1.9s ID 29-42: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.809, -3.568, 0.197, 0.080 63.896, 0.557, 6.086, -25.9, 1.9s ID 30-43: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.805, -4.548, 0.013, 0.062 56.718, 0.651, 4.796, -22.7, 2.4s ID 31-44: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.812, -4.582, 0.002, 0.070 58.875, 0.624, 5.167, -23.6, 1.8s ID 32-45: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.760, -3.591, 0.174, 0.069 ID 33-47: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.817, -3.579, 0.184, 0.078 58.208, 0.632, 5.051, -23.3, 2.7s ID 34-48: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.838, -3.590, 0.172, 0.050 62.905, 0.571, 5.899, -25.5, 2.1s ID 35-49: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.904, -3.592, 0.193, 0.091 21.916, 0.948, 0.716, -7.5, 11.7s ID 36-50: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.873, -3.603, 0.175, 0.060 61.300, 0.592, 5.602, -24.8, 2.4s ID 37-51: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.911, -3.588, 0.188, 0.070 18.628, 0.962, 0.517, -6.1, 4.7s ID 38-53: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.946, -4.592, 0.002, 0.085 8.098, 0.993, 0.098, -1.8, 2.8s [best-energy-ok] ID 39-55: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.775, -3.592, 0.169, 0.087 ID 40-58: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.945, -4.592, 0.002, 0.081 8.108, 0.993, 0.098, -1.8, 2.9s ID 41-59: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.760, -2.612, 0.269, 0.285 ID 42-60: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.776, -4.556, 0.003, 0.091 61.924, 0.584, 5.716, -25.0, 1.8s ID 43-61: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.859, -4.566, 0.013, 0.090 50.776, 0.720, 3.843, -20.0, 1.1s ID 44-62: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.777, -3.592, 0.170, 0.050 ID 45-63: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.770, -4.538, 0.015, 0.087 62.137, 0.581, 5.756, -25.1, 2.2s ID 46-64: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.946, -4.592, 0.002, 0.073 8.108, 0.993, 0.098, -1.8, 3.0s ID 47-65: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.763, -2.618, 0.271, 0.098 ID 48-66: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.946, -4.589, 0.005, 0.093 8.085, 0.993, 0.097, -1.8, 3.1s [best-energy-ok] ID 49-67: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.945, -4.593, 0.001, 0.056 8.094, 0.993, 0.098, -1.8, 2.7s ID 50-68: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.818, -4.582, 0.002, 0.072 56.551, 0.653, 4.767, -22.6, 1.5s ID 51-69: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.907, -3.587, 0.183, 0.071 17.118, 0.968, 0.437, -5.5, 4.7s ID 52-70: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.766, -3.591, 0.173, 0.075 ID 53-72: * 16 16 9 Cc 4.59 4a 4a 4a 4a , vol=164.6 ų 0.744, -4.369, 0.032, 0.064 69.573, 0.475, 7.216, -28.6, 2.5s Metrics: Wr=8.0847, R2=0.9929, Chi2=0.0974, score=-1.7640, accepted=True, E=-4.5890, dE=0.0037 Early stop: excellent solution found. Final refinement results: Wr=8.0847, R2=0.9929, Chi2=0.0974 Best structure saved to 0510/cifs/Match_NaNiO2_9.cif Accepted solution: spg=9, Wr=8.0847, R2=0.9929, Chi2=0.0974, score=-1.7640, E=-4.5890, dE=0.0037, Good fit found early: spg=9, R2=0.9929, Chi2=0.0974, dE_global=0.0037. Stopping search after pair 2/494 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 01.8s 2) Structure inference: 12m 21.4s Total: 26m 23.2s Best solution: spg=9, Wr=8.0847, R2=0.9929, Chi2=0.0974, score=-1.7640, E=-4.5890, dE=0.0037, Return best result in spg=9. Best inferred-SG score observed: -1.7640