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NNa3O3_113
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNNa3O3
Crystal Systemtetragonal
Input SG113
Solved SG8
R20.9842
Chi20.2368
Rwp/Wr10.8526
Statusbest_result
Valid Structures62
Candidates226
Total Time1h 13m 29.6s
Search Details
Phase 1 SGs122
Phase 2 Pairs126
Refined Structures22
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
115 1 62 1128.6 0.0176 306 26 1.262 25.983 9.305 4.668 116 2 55 1204.3 0.0206 468 16 1.361 7.070 9.188 18.539 117 2 55 1204.3 0.0206 468 16 1.361 9.188 7.070 18.539 118 3 15 905.6 0.0392 634 10 1.430 6.641 16.018 8.647 79.920 119 2 55 1204.3 0.0206 540 16 1.462 7.070 18.539 9.188 120 2 55 1204.3 0.0206 540 16 1.462 18.539 7.070 9.188 121 2 55 1204.3 0.0206 556 16 1.483 9.188 18.539 7.070 122 2 55 1204.3 0.0206 556 16 1.483 18.539 9.188 7.070 123 2 55 1128.6 0.0185 484 26 1.617 9.305 4.668 25.983 124 2 55 1128.6 0.0185 484 26 1.617 4.668 9.305 25.983 125 2 55 1128.6 0.0176 612 27 1.818 25.983 4.668 9.305 126 2 55 1128.6 0.0176 612 27 1.818 4.668 25.983 9.305 [Pair 1/126] vol=196.3 ų, spg=59, dims= 6.500 4.651 6.495: 1 WP choices. WP #1: spg=59, count=11, dof=7, n_wps=5, wyckoff=[['2b'], ['4e', '2a'], ['4e', '2a']] ID 1-10: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.376, -3.605, 0.078, 0.071 ID 2-12: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.388, -3.605, 0.082, 0.080 ID 3-15: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.380, -3.567, 0.091, 0.077 ID 4-24: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.345, -3.217, 0.113, 0.078 ID 5-28: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.384, -3.607, 0.077, 0.074 ID 6-34: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.362, -3.528, 0.091, 0.064 ID 7-35: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.392, -4.118, 0.141, 0.093 ID 8-37: * 14 10 59 Pmmn 2.22 2b 4e 2a 4e 2a , vol=196.3 ų 0.394, -3.564, 0.072, 0.093 [Pair 2/126] vol=392.6 ų, spg=8, dims= 9.187 9.188 4.651 89.970: 1 WP choices. WP #1: spg=8, count=1, dof=23, n_wps=9, wyckoff=[['4b'], ['4b', '4b', '2a', '2a'], ['4b', '4b', '2a', '2a']] ID 9-2: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.517, -4.505, 0.014, 0.085 ID 10-3: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.690, -4.438, 0.003, 0.088 ID 11-4: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.644, -4.626, 0.006, 0.385 ID 12-5: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.821, -4.708, 0.000, 0.067 57.482, 0.557, 6.642, -23.5, 15.5s [best-energy-ok] ID 13-9: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.694, -4.707, 0.003, 0.096 ID 14-10: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.623, -4.479, 0.007, 0.072 ID 15-18: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.650, -4.708, 0.025, 0.079 ID 16-26: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.555, -4.557, 0.010, 0.080 ID 17-30: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.854, -4.338, 0.005, 0.097 55.312, 0.590, 6.150, -22.5, 19.8s ID 18-32: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.653, -4.620, 0.004, 0.093 Refinement failed; continuing search without refined metrics. ID 19-33: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.815, -4.534, 0.012, 0.085 [refine-failed] ID 20-36: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.778, -4.587, 0.002, 0.062 70.215, 0.339, 9.911, -29.6, 10.3s ID 21-41: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.752, -4.588, 0.001, 0.087 72.288, 0.299, 10.505, -30.6, 22.1s ID 22-46: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.540, -4.547, 0.007, 0.097 ID 23-49: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.799, -4.606, 0.005, 0.165 67.791, 0.384, 9.238, -28.4, 7.1s ID 24-51: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.518, -4.641, 0.018, 0.060 ID 25-55: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.794, -4.539, 0.011, 0.089 64.028, 0.450, 8.241, -26.6, 33.7s ID 26-58: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.611, -4.605, 0.010, 0.073 ID 27-60: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.631, -4.602, 0.001, 0.079 ID 28-64: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.758, -4.355, 0.010, 0.080 68.794, 0.365, 9.514, -28.9, 14.0s ID 29-68: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.621, -4.473, 0.008, 0.075 ID 30-73: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.740, -4.568, 0.007, 0.467 70.348, 0.337, 9.948, -29.6, 29.5s ID 31-76: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.672, -4.584, 0.000, 0.069 ID 32-81: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.639, -4.600, 0.016, 0.064 Refinement failed; continuing search without refined metrics. ID 33-87: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.870, -4.584, 0.006, 0.097 [refine-failed] ID 34-93: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.795, -4.496, 0.010, 0.359 63.076, 0.467, 7.998, -26.1, 31.4s ID 35-95: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.639, -4.655, 0.003, 0.085 ID 36-96: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.813, -4.558, 0.004, 0.122 65.851, 0.419, 8.717, -27.5, 5.6s ID 37-99: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.825, -4.303, 0.019, 0.074 60.378, 0.511, 7.328, -24.9, 17.6s ID 38-103: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.816, -4.553, 0.002, 0.331 61.295, 0.496, 7.553, -25.3, 24.3s ID 39-107: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.746, -4.586, 0.003, 0.081 69.033, 0.361, 9.580, -29.0, 17.2s ID 40-108: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.697, -4.676, 0.013, 0.094 ID 41-112: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.696, -4.717, 0.014, 0.071 ID 42-113: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.722, -4.564, 0.003, 0.083 68.170, 0.377, 9.342, -28.6, 12.7s ID 43-116: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.681, -4.716, 0.024, 0.083 ID 44-117: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.821, -4.534, 0.010, 0.141 56.987, 0.565, 6.528, -23.3, 26.6s ID 45-125: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.737, -4.562, 0.007, 0.087 68.475, 0.371, 9.426, -28.7, 9.3s Refinement failed; continuing search without refined metrics. ID 46-126: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.839, -4.191, 0.006, 0.092 [refine-failed] Refinement failed; continuing search without refined metrics. ID 47-127: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.843, -4.551, 0.015, 0.334 [refine-failed] ID 48-128: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.680, -4.308, 0.003, 0.098 ID 49-131: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.748, -4.602, 0.004, 0.092 66.724, 0.403, 8.950, -27.9, 8.9s ID 50-134: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.773, -4.325, 0.001, 0.093 66.030, 0.415, 8.764, -27.5, 19.7s ID 51-135: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.729, -4.556, 0.007, 0.063 70.042, 0.342, 9.862, -29.5, 46.6s ID 52-136: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.568, -4.478, 0.029, 0.087 Refinement failed; continuing search without refined metrics. ID 53-137: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.887, -4.262, 0.008, 0.087 [refine-failed] ID 54-140: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.678, -4.614, 0.012, 0.079 ID 55-145: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.571, -4.457, 0.029, 0.087 ID 56-146: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.841, -4.789, 0.018, 0.064 52.995, 0.623, 5.646, -21.4, 36.1s [best-energy-ok] ID 57-147: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.755, -4.571, 0.008, 0.077 68.239, 0.376, 9.361, -28.6, 26.5s ID 58-149: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.682, -4.561, 0.005, 0.080 ID 59-150: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.913, -4.697, 0.006, 0.083 10.853, 0.984, 0.237, -2.9, 18.9s [best-energy-ok] ID 60-154: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.557, -4.713, 0.014, 0.067 Refinement failed; continuing search without refined metrics. ID 61-156: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.889, -4.618, 0.007, 0.180 [refine-failed] ID 62-157: * 28 27 8 Cm 2.22 4b 4b 4b 2a 2a 4b 4b 2a 2a , vol=392.6 ų 0.662, -4.574, 0.008, 0.087 Metrics: Wr=10.8526, R2=0.9842, Chi2=0.2368, score=-2.9121, accepted=False, E=-4.6974, dE=0.0914 Final refinement results: Wr=10.8526, R2=0.9842, Chi2=0.2368 Best structure saved to 0510/cifs/Match_NNa3O3_8.cif Excellent r2 fit (not strictly accepted: R2=0.9842, Chi2=0.2368, dE_global=0.0914) for spg=8. Will finish remaining WPs for pair 2, then stop. Stopping after pair 2/126 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 21.7s 2) Structure inference: 1h 7m 07.9s Total: 1h 13m 29.6s No acceptance; return best result in spg=8 Best inferred-SG score observed: -2.9121