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Bi3Cu4O4PbSe4_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi3Cu4O4PbSe4
Crystal Systemtetragonal
Input SG107
Solved SG99
R20.9962
Chi20.0399
Rwp/Wr6.1263
Statusaccepted
Valid Structures226
Candidates108
Total Time2h 52m 26.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs33
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 149-14: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.685, -3.837, 0.032, 0.097 ID 150-15: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.685, -3.850, 0.026, 0.080 ID 151-17: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.639, -3.779, 0.062, 0.115 ID 152-27: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.618, -3.814, 0.060, 0.095 ID 153-29: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.622, -3.783, 0.097, 0.060 ID 154-32: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.631, -3.835, 0.088, 0.097 ID 155-35: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.480, -3.849, 0.119, 0.083 ID 156-40: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.596, -3.691, 0.074, 0.247 ID 157-43: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.627, -3.809, 0.062, 0.239 ID 158-44: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.658, -3.828, 0.118, 0.061 ID 159-47: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.606, -3.876, 0.093, 0.045 ID 160-48: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.618, -3.814, 0.061, 0.077 ID 161-49: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.484, -3.866, 0.112, 0.078 ID 162-53: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.647, -3.828, 0.113, 0.091 ID 163-55: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.627, -3.774, 0.059, 0.090 ID 164-59: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.617, -3.814, 0.059, 0.210 ID 165-60: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.621, -3.814, 0.061, 0.086 ID 166-63: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.685, -3.841, 0.025, 0.289 ID 167-64: * 32 7 121 I-42m 8.31 4c 2a 8i 8i 2b 4e 4d , vol=586.8 ų 0.638, -3.859, 0.086, 0.067 WP #3: spg=121, count=1, dof=5, n_wps=7, wyckoff=[['4c', '2a'], ['4e', '4d'], ['8i'], ['2b'], ['8i']] ID 168-4: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.569, -3.688, 0.053, 0.079 ID 169-6: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.526, -3.693, 0.074, 0.081 ID 170-8: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.627, -3.796, 0.071, 0.068 ID 171-9: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.494, -3.868, 0.076, 0.340 ID 172-11: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.562, -3.892, 0.085, 0.065 ID 173-12: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.489, 0.618, 0.184, 0.079 ID 174-13: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.431, -3.892, 0.078, 0.133 ID 175-15: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.517, -3.812, 0.076, 0.217 ID 176-20: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.544, -3.698, 0.040, 0.061 ID 177-22: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.548, -3.861, 0.123, 0.050 ID 178-26: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.564, -3.860, 0.119, 0.097 ID 179-29: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.629, -3.797, 0.069, 0.095 ID 180-30: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.581, -3.858, 0.115, 0.174 ID 181-32: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.588, -3.835, 0.119, 0.145 ID 182-36: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.560, -3.899, 0.087, 0.066 ID 183-37: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.461, -3.566, 0.191, 0.059 ID 184-38: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.698, -3.871, 0.072, 0.097 ID 185-40: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.623, -3.825, 0.072, 0.090 ID 186-41: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.700, -3.885, 0.070, 0.092 ID 187-44: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.553, -3.652, 0.080, 0.083 ID 188-48: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.569, -3.839, 0.123, 0.090 ID 189-51: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.595, -3.910, 0.058, 0.048 ID 190-53: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.555, -3.652, 0.079, 0.088 ID 191-54: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.436, -3.901, 0.080, 0.088 ID 192-58: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.596, -3.828, 0.057, 0.113 ID 193-59: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.559, -3.899, 0.085, 0.058 ID 194-62: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.580, -3.873, 0.087, 0.079 ID 195-64: * 32 7 121 I-42m 8.31 4c 2a 4e 4d 8i 2b 8i , vol=586.8 ų 0.621, -3.825, 0.072, 0.081 [Pair 7/33] vol=293.3 ų, spg=99, dims= 5.616 9.300: 6 WP choices. WP #1: spg=99, count=1, dof=12, n_wps=12, wyckoff=[['1b', '1a', '1a'], ['2c', '2c'], ['1b', '1b', '1a', '1a'], ['1b'], ['2c', '2c']] ID 196-3: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 1b 1b 1a 1a 1b 2c 2c , vol=293.3 ų 0.514, -3.966, 0.063, 0.086 ID 197-36: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 1b 1b 1a 1a 1b 2c 2c , vol=293.3 ų 0.620, -4.105, 0.047, 0.095 ID 198-88: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 1b 1b 1a 1a 1b 2c 2c , vol=293.3 ų 0.665, -3.957, 0.030, 0.078 ID 199-97: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 1b 1b 1a 1a 1b 2c 2c , vol=293.3 ų 0.604, -3.858, 0.069, 0.088 WP #2: spg=99, count=1, dof=12, n_wps=12, wyckoff=[['1b', '1a', '1a'], ['2c', '2c'], ['2c', '2c'], ['1b'], ['1b', '1b', '1a', '1a']] ID 200-67: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 2c 2c 1b 1b 1b 1a 1a , vol=293.3 ų 0.432, -3.449, 0.090, 0.076 ID 201-88: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 2c 2c 1b 1b 1b 1a 1a , vol=293.3 ų 0.402, -3.396, 0.119, 0.071 ID 202-92: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 2c 2c 1b 1b 1b 1a 1a , vol=293.3 ų 0.433, -3.450, 0.088, 0.093 ID 203-104: * 16 14 99 P4mm 8.31 1b 1a 1a 2c 2c 2c 2c 1b 1b 1b 1a 1a , vol=293.3 ų 0.645, -3.766, 0.073, 0.075 WP #3: spg=99, count=1, dof=12, n_wps=12, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a', '1a'], ['2c', '2c'], ['1b'], ['2c', '2c']] ID 204-73: * 16 14 99 P4mm 8.31 1b 1a 1a 1b 1b 1a 1a 2c 2c 1b 2c 2c , vol=293.3 ų 0.501, -3.362, 0.127, 0.089 ID 205-93: * 16 14 99 P4mm 8.31 1b 1a 1a 1b 1b 1a 1a 2c 2c 1b 2c 2c , vol=293.3 ų 0.412, -3.562, 0.085, 0.184 ID 206-97: * 16 14 99 P4mm 8.31 1b 1a 1a 1b 1b 1a 1a 2c 2c 1b 2c 2c , vol=293.3 ų 0.567, -3.730, 0.086, 0.068 ID 207-101: * 16 14 99 P4mm 8.31 1b 1a 1a 1b 1b 1a 1a 2c 2c 1b 2c 2c , vol=293.3 ų 0.541, -3.680, 0.085, 0.099 WP #4: spg=99, count=1, dof=10, n_wps=8, wyckoff=[['2c', '1a'], ['2c', '1b', '1a'], ['4d'], ['1b'], ['4d']] ID 208-7: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.675, -4.175, 0.046, 0.087 ID 209-13: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.829, -4.348, 0.016, 0.098 52.288, 0.720, 2.907, -20.4, 17.3s [best-energy-ok] ID 210-26: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.912, -4.339, 0.013, 0.099 6.126, 0.996, 0.040, -1.0, 5.2s [best-energy-ok] ID 211-29: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.833, -4.243, 0.017, 0.072 55.173, 0.688, 3.236, -21.7, 2.2s ID 212-31: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.678, -4.362, 0.029, 0.099 ID 213-36: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.772, -4.155, 0.065, 0.091 61.048, 0.618, 3.962, -24.3, 7.7s ID 214-46: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.484, -4.243, 0.040, 0.089 ID 215-47: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.656, -4.334, 0.024, 0.099 ID 216-50: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.824, -4.292, 0.022, 0.098 54.198, 0.699, 3.123, -21.3, 2.6s ID 217-52: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.830, -4.347, 0.016, 0.175 52.971, 0.712, 2.983, -20.7, 7.4s ID 218-55: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.881, -4.361, 0.021, 0.100 51.238, 0.731, 2.791, -20.0, 12.8s ID 219-56: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.465, -4.289, 0.023, 0.099 ID 220-58: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.775, -4.250, 0.010, 0.099 64.879, 0.569, 4.475, -26.0, 2.7s ID 221-60: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.733, -4.188, 0.067, 0.068 62.709, 0.597, 4.181, -25.0, 9.8s ID 222-68: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.729, -4.299, 0.039, 0.087 72.247, 0.465, 5.550, -29.3, 2.8s ID 223-69: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.720, -4.215, 0.021, 0.092 69.271, 0.508, 5.102, -28.0, 4.6s ID 224-72: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.731, -4.160, 0.047, 0.086 77.190, 0.389, 6.335, -31.6, 29.5s ID 225-81: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.484, -4.243, 0.041, 0.098 ID 226-82: * 16 12 99 P4mm 8.31 2c 1a 2c 1b 1a 4d 1b 4d , vol=293.3 ų 0.746, -4.215, 0.026, 0.093 67.616, 0.532, 4.861, -27.2, 2.4s Metrics: Wr=6.1263, R2=0.9962, Chi2=0.0399, score=-0.9643, accepted=True, E=-4.3389, dE=0.0739 Early stop: excellent solution found. Final refinement results: Wr=6.1263, R2=0.9962, Chi2=0.0399 Best structure saved to 0510/cifs/Match_Bi3Cu4O4PbSe4_99.cif Accepted solution: spg=99, Wr=6.1263, R2=0.9962, Chi2=0.0399, score=-0.9643, E=-4.3389, dE=0.0739, Good fit found early: spg=99, R2=0.9962, Chi2=0.0399, dE_global=0.0739. Stopping search after pair 7/33 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 44.6s 2) Structure inference: 2h 40m 41.3s Total: 2h 52m 26.0s Best solution: spg=99, Wr=6.1263, R2=0.9962, Chi2=0.0399, score=-0.9643, E=-4.3389, dE=0.0739, Return best result in spg=99. Best inferred-SG score observed: -0.9643