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ILa2Os2_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaILa2Os2
Crystal Systemhexagonal
Input SG194
Solved SG164
R20.9987
Chi20.0138
Rwp/Wr3.5602
Statusaccepted
Valid Structures235
Candidates1073
Total Time1h 15m 50.6s
Search Details
Phase 1 SGs142
Phase 2 Pairs432
Refined Structures73
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview
ID 154-42: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.595, -6.431, 0.065, 0.097 ID 155-43: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.570, -6.204, 0.009, 0.099 ID 156-44: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.670, -6.585, 0.017, 0.449 ID 157-45: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.690, -6.591, 0.014, 0.091 ID 158-46: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.597, -6.455, 0.010, 0.099 ID 159-48: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.585, -7.104, 0.049, 0.082 ID 160-49: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.688, -6.496, 0.029, 0.062 ID 161-50: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.630, -6.454, 0.002, 0.084 ID 162-51: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.577, -6.389, 0.008, 0.071 ID 163-52: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.568, -6.204, 0.009, 0.027 ID 164-53: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.662, -6.495, 0.027, 0.115 ID 165-54: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.698, -6.591, 0.014, 0.088 ID 166-55: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.571, -6.389, 0.009, 0.093 ID 167-59: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.667, -6.586, 0.017, 0.400 ID 168-60: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.688, -6.590, 0.015, 0.070 ID 169-61: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.965, -6.415, 0.017, 0.243 3.905, 0.998, 0.017, -0.1, 2.6s ID 170-62: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.702, -6.590, 0.014, 0.090 ID 171-63: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.701, -6.590, 0.014, 0.093 ID 172-64: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.681, -6.496, 0.029, 0.067 ID 173-65: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.586, -6.389, 0.007, 0.086 ID 174-66: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.539, -6.188, 0.016, 0.070 ID 175-67: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.588, -7.104, 0.049, 0.089 ID 176-70: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.688, -6.591, 0.014, 0.074 ID 177-71: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.578, -6.389, 0.008, 0.090 ID 178-72: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.696, -6.591, 0.012, 0.073 ID 179-73: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.587, -7.104, 0.049, 0.068 ID 180-74: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.697, -6.591, 0.013, 0.080 ID 181-76: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.585, -7.104, 0.049, 0.070 ID 182-77: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.588, -7.104, 0.049, 0.084 ID 183-79: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.669, -6.496, 0.028, 0.086 ID 184-80: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.587, -7.104, 0.049, 0.054 ID 185-81: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.884, -6.605, 0.008, 0.097 15.953, 0.974, 0.278, -5.0, 3.5s ID 186-82: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.620, -6.184, 0.012, 0.090 ID 187-83: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.589, -6.431, 0.066, 0.099 ID 188-84: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.590, -6.431, 0.065, 0.075 ID 189-86: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.689, -6.591, 0.013, 0.091 ID 190-88: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.625, -6.455, 0.003, 0.087 ID 191-89: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.636, -6.181, 0.016, 0.099 ID 192-90: * 10 7 186 P63mc 8.82 2a 2b 2a 2b 2b , vol=295.5 ų 0.693, -6.591, 0.013, 0.086 [Pair 6/432] vol=295.5 ų, spg=164, dims= 4.342 18.103: 2 WP choices. WP #1: spg=164, count=1, dof=5, n_wps=5, wyckoff=[['2d'], ['2c', '2c'], ['2d', '2d']] ID 193-3: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.614, -6.156, 0.004, 0.047 ID 194-6: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.531, -6.964, 0.001, 0.053 ID 195-14: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.396, -6.419, 0.019, 0.094 ID 196-15: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.514, -6.220, 0.017, 0.067 ID 197-18: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.455, 0.273, 0.030, 0.407 ID 198-19: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.949, -6.647, 0.009, 0.073 10.371, 0.989, 0.118, -2.7, 17.8s ID 199-20: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.630, -6.094, 0.027, 0.154 ID 200-22: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.581, -6.943, 0.001, 0.091 ID 201-23: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.508, -6.459, 0.012, 0.098 ID 202-24: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.715, -6.282, 0.002, 0.097 ID 203-26: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.518, -7.267, 0.025, 0.083 ID 204-28: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.984, -7.392, 0.010, 0.092 3.560, 0.999, 0.014, 0.1, 3.3s [best-energy-ok] ID 205-29: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.702, -6.281, 0.002, 0.081 ID 206-30: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.697, -6.433, 0.022, 0.087 ID 207-32: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.519, -7.266, 0.025, 0.052 ID 208-33: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.715, -6.281, 0.002, 0.093 ID 209-35: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.984, -7.392, 0.010, 0.032 3.570, 0.999, 0.014, 0.1, 4.0s ID 210-37: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.944, -6.648, 0.012, 0.096 10.343, 0.989, 0.117, -2.7, 18.5s ID 211-38: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.513, -6.226, 0.000, 0.073 ID 212-40: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.515, -6.964, 0.000, 0.075 ID 213-43: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.505, -6.076, 0.030, 0.096 ID 214-45: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.893, -6.128, 0.024, 0.092 12.092, 0.985, 0.160, -3.4, 4.7s ID 215-47: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.453, -6.375, 0.050, 0.068 ID 216-48: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.586, -6.934, 0.004, 0.176 ID 217-50: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.543, -6.964, 0.003, 0.082 ID 218-51: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.702, -6.281, 0.002, 0.082 ID 219-55: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.570, -6.933, 0.002, 0.100 ID 220-59: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.933, -6.646, 0.014, 0.096 10.362, 0.989, 0.117, -2.7, 21.4s ID 221-60: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.723, -6.077, 0.017, 0.258 ID 222-62: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.518, -6.195, 0.006, 0.183 ID 223-68: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.985, -7.391, 0.009, 0.096 3.567, 0.999, 0.014, 0.1, 3.3s ID 224-71: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.949, -6.647, 0.009, 0.088 10.371, 0.989, 0.118, -2.7, 17.6s ID 225-73: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.496, -7.267, 0.022, 0.089 ID 226-74: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.562, -6.943, 0.001, 0.083 ID 227-76: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.589, -6.156, 0.003, 0.058 ID 228-78: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.510, -6.327, 0.039, 0.061 ID 229-80: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.522, -7.266, 0.025, 0.098 ID 230-81: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.576, -6.156, 0.001, 0.080 ID 231-82: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.592, -6.251, 0.002, 0.092 ID 232-84: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.523, -6.041, 0.014, 0.077 ID 233-87: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.535, -6.220, 0.015, 0.087 ID 234-89: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.561, -6.757, 0.037, 0.087 ID 235-90: * 10 7 164 P-3m1 8.82 2d 2c 2c 2d 2d , vol=295.5 ų 0.542, -6.964, 0.003, 0.067 Metrics: Wr=3.5602, R2=0.9987, Chi2=0.0138, score=0.0712, accepted=True, E=-7.3916, dE=0.0036 Early stop: excellent solution found. Final refinement results: Wr=3.5602, R2=0.9987, Chi2=0.0138 Best structure saved to 0510/cifs/Match_ILa2Os2_164.cif Accepted solution: spg=164, Wr=3.5602, R2=0.9987, Chi2=0.0138, score=0.0712, E=-7.3916, dE=0.0036, Good fit found early: spg=164, R2=0.9987, Chi2=0.0138, dE_global=0.0036. Stopping search after pair 6/432 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 48.8s 2) Structure inference: 1h 5m 01.8s Total: 1h 15m 50.6s Best solution: spg=164, Wr=3.5602, R2=0.9987, Chi2=0.0138, score=0.0712, E=-7.3916, dE=0.0036, Return best result in spg=164. Best inferred-SG score observed: 0.0712