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LiO8U3_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiO8U3
Crystal Systemorthorhombic
Input SG38
Solved SG31
R20.9659
Chi20.936
Rwp/Wr18.2298
Statusbest_result
Valid Structures1159
Candidates584
Total Time10h 28m 49.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs301
Refined Structures167
Refine Failures18
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1091-49: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.280, -7.071, 0.046, 0.088 ID 1092-51: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.312, -7.277, 0.049, 0.093 ID 1093-58: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.561, -7.038, 0.076, 0.095 ID 1094-59: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.590, -6.763, 0.098, 0.056 ID 1095-60: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.311, -7.277, 0.050, 0.081 ID 1096-64: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.603, -6.901, 0.099, 0.087 ID 1097-72: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.310, -7.277, 0.050, 0.093 [Pair 88/301] vol=349.0 ų, spg=51, dims= 8.461 3.451 11.955: 2 WP choices. WP #1: spg=51, count=2, dof=10, n_wps=8, wyckoff=[['2a'], ['4j', '4i', '4i', '2f', '2c'], ['4j', '2f']] ID 1098-2: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.387, -7.964, 0.118, 0.074 ID 1099-6: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.719, -8.684, 0.015, 0.425 ID 1100-10: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.526, -8.508, 0.057, 0.063 ID 1101-22: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.634, -8.265, 0.052, 0.093 ID 1102-31: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.531, -8.608, 0.074, 0.088 ID 1103-42: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.714, -8.691, 0.019, 0.093 ID 1104-45: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.375, -7.963, 0.113, 0.095 ID 1105-46: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.596, -8.587, 0.083, 0.093 ID 1106-57: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.714, -8.691, 0.020, 0.082 ID 1107-72: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.393, -7.671, 0.119, 0.076 ID 1108-73: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.603, -8.637, 0.057, 0.044 ID 1109-78: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.458, -8.737, 0.089, 0.075 ID 1110-88: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.677, -7.988, 0.010, 0.070 ID 1111-89: * 24 13 51 Pmma 8.08 2a 4j 4i 4i 2f 2c 4j 2f , vol=349.0 ų 0.444, -8.203, 0.053, 0.080 WP #2: spg=51, count=4, dof=10, n_wps=8, wyckoff=[['2e'], ['4j', '4j', '4i', '2e', '2d'], ['4i', '2b']] ID 1112-18: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.617, -8.739, 0.056, 0.084 ID 1113-19: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.619, -8.234, 0.110, 0.095 ID 1114-21: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.561, -7.820, 0.014, 0.099 ID 1115-49: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.360, -8.182, 0.081, 0.054 ID 1116-80: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.373, -8.193, 0.070, 0.077 ID 1117-82: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.616, -8.235, 0.055, 0.092 ID 1118-87: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.359, -8.182, 0.081, 0.076 ID 1119-96: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.435, -8.186, 0.075, 0.098 ID 1120-98: * 24 13 51 Pmma 8.08 2e 4j 4j 4i 2e 2d 4i 2b , vol=349.0 ų 0.545, -8.376, 0.088, 0.087 [Pair 89/301] vol=698.9 ų, spg=40, dims= 8.461 6.899 11.973: 1 WP choices. WP #1: spg=40, count=1, dof=20, n_wps=8, wyckoff=[['4b'], ['8c', '8c', '8c', '4b', '4b'], ['8c', '4b']] ID 1121-10: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.551, -8.900, 0.071, 0.083 ID 1122-28: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.617, -8.797, 0.033, 0.140 ID 1123-31: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.579, -8.794, 0.069, 0.089 ID 1124-35: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.494, -8.763, 0.077, 0.087 ID 1125-41: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.527, -8.870, 0.053, 0.097 ID 1126-56: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.661, -8.787, 0.029, 0.083 ID 1127-66: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.300, -8.487, 0.078, 0.074 ID 1128-71: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.332, -8.728, 0.076, 0.074 ID 1129-73: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.629, -8.768, 0.058, 0.052 ID 1130-82: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.711, -8.803, 0.017, 0.072 ID 1131-87: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.698, -8.980, 0.040, 0.090 ID 1132-121: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.619, -8.923, 0.040, 0.085 ID 1133-123: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.699, -8.981, 0.038, 0.066 ID 1134-126: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.622, -8.923, 0.039, 0.085 ID 1135-135: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.716, -8.857, 0.035, 0.055 ID 1136-136: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.469, -8.841, 0.061, 0.074 ID 1137-139: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.651, -8.850, 0.055, 0.091 ID 1138-157: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.660, -8.821, 0.035, 0.111 [Pair 90/301] vol=698.9 ų, spg=40, dims= 8.461 11.973 6.899: 1 WP choices. WP #1: spg=40, count=1, dof=20, n_wps=8, wyckoff=[['4b'], ['8c', '8c', '8c', '4b', '4b'], ['8c', '4b']] Refinement failed; continuing search without refined metrics. ID 1139-2: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.832, -9.010, 0.035, 0.098 [refine-failed] ID 1140-10: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.715, -8.985, 0.034, 0.089 73.508, 0.445, 15.219, -31.8, 11.2s Refinement failed; continuing search without refined metrics. ID 1141-18: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.822, -9.039, 0.026, 0.075 [refine-failed] Refinement failed; continuing search without refined metrics. ID 1142-28: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.854, -8.786, 0.017, 0.095 [refine-failed] ID 1143-31: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.735, -8.799, 0.045, 0.067 Refinement failed; continuing search without refined metrics. ID 1144-35: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.794, -9.004, 0.060, 0.067 [refine-failed] ID 1145-41: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.581, -8.780, 0.034, 0.068 ID 1146-48: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.773, -8.851, 0.038, 0.082 ID 1147-56: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.561, -8.098, 0.038, 0.079 ID 1148-66: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.537, -8.847, 0.073, 0.089 ID 1149-72: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.672, -8.896, 0.042, 0.079 ID 1150-73: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.700, -9.190, 0.022, 0.068 75.788, 0.410, 16.177, -32.9, 13.6s ID 1151-87: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.706, -8.989, 0.025, 0.276 74.428, 0.431, 15.602, -32.2, 9.4s ID 1152-88: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.710, -8.938, 0.029, 0.076 74.699, 0.427, 15.716, -32.4, 25.0s ID 1153-101: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.702, -9.160, 0.012, 0.242 75.421, 0.416, 16.021, -32.7, 10.5s ID 1154-121: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.705, -8.939, 0.030, 0.095 75.235, 0.419, 15.942, -32.7, 38.8s ID 1155-123: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.722, -8.870, 0.052, 0.064 74.913, 0.424, 15.806, -32.5, 12.3s ID 1156-126: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.746, -8.787, 0.039, 0.082 ID 1157-135: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.744, -8.975, 0.044, 0.071 70.620, 0.488, 14.046, -30.3, 13.4s ID 1158-141: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.701, -9.188, 0.021, 0.298 75.737, 0.411, 16.156, -32.9, 13.4s ID 1159-157: * 48 23 40 Ama2 8.07 4b 8c 8c 8c 4b 4b 8c 4b , vol=698.9 ų 0.797, -8.779, 0.050, 0.071 66.815, 0.542, 12.573, -28.4, 20.5s [Pair 91/301] vol=698.9 ų, spg=51, dims= 11.973 8.461 6.899: 1 WP choices. WP #1: spg=51, count=1, dof=23, n_wps=15, wyckoff=[['4i'], ['4j', '4j', '4j', '4j', '4i', '4i', '2f', '2e', '2e', '2b'], ['4j', '4j', '2f', '2f']] [Pair 92/301] vol=698.9 ų, spg=36, dims= 6.899 11.973 8.461: 1 WP choices. WP #1: spg=36, count=4, dof=21, n_wps=9, wyckoff=[['4a'], ['8b', '8b', '4a', '4a', '4a', '4a'], ['8b', '4a']] [Pair 93/301] vol=698.9 ų, spg=51, dims= 6.899 8.461 11.973: 1 WP choices. WP #1: spg=51, count=1, dof=23, n_wps=15, wyckoff=[['4i'], ['4j', '4j', '4j', '4j', '4i', '4i', '2f', '2e', '2e', '2b'], ['4j', '4j', '2f', '2f']] Reached max attempt (10000); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.6s 2) Structure inference: 10h 16m 19.0s Total: 10h 28m 49.5s No acceptance; return best result in spg=31 Best inferred-SG score observed: -5.6939