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Cu2F5Li2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2F5Li2
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.998
Chi20.0389
Rwp/Wr4.2607
Statusaccepted
Valid Structures888
Candidates18
Total Time10h 27m 59.4s
Search Details
Phase 1 SGs33
Phase 2 Pairs5
Refined Structures647
Refine Failures29
Reached maximum structure limit and Stop further generation.
Log Preview
ID 809-106: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.790, -4.224, 0.036, 0.076 78.676, 0.304, 13.262, -33.7, 5.5s ID 810-107: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.966, -4.377, 0.003, 0.070 4.852, 0.997, 0.050, -0.5, 8.7s ID 811-110: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.769, -4.265, 0.009, 0.080 81.671, 0.250, 14.291, -35.2, 5.3s ID 812-111: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.748, -4.339, 0.002, 0.076 84.565, 0.195, 15.322, -36.6, 5.1s ID 813-113: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.967, -4.377, 0.004, 0.069 4.851, 0.997, 0.050, -0.5, 10.7s ID 814-114: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.741, -4.164, 0.046, 0.081 82.413, 0.236, 14.552, -35.5, 24.8s ID 815-115: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.744, -4.320, 0.014, 0.214 83.115, 0.223, 14.801, -35.9, 12.3s ID 816-117: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.782, -4.274, 0.005, 0.066 75.069, 0.366, 12.074, -31.9, 3.3s ID 817-118: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.833, -4.307, 0.016, 0.068 54.855, 0.661, 6.447, -22.2, 4.4s ID 818-119: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.804, -4.273, 0.012, 0.118 77.436, 0.325, 12.847, -33.1, 7.3s ID 819-121: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.850, -4.281, 0.039, 0.040 60.034, 0.595, 7.722, -24.7, 5.4s ID 820-122: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.838, -4.095, 0.024, 0.317 69.207, 0.461, 10.262, -29.0, 5.1s ID 821-124: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.736, -4.168, 0.046, 0.213 88.764, 0.114, 16.881, -38.7, 29.1s ID 822-125: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.715, -4.114, 0.064, 0.060 82.094, 0.242, 14.440, -35.4, 33.0s Refinement failed; continuing search without refined metrics. ID 823-126: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.798, -4.156, 0.055, 0.090 [refine-failed] ID 824-128: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.745, -4.338, 0.002, 0.077 84.576, 0.195, 15.326, -36.6, 13.7s ID 825-130: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.780, -4.275, 0.001, 0.033 74.920, 0.368, 12.026, -31.8, 8.3s ID 826-132: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.835, -4.179, 0.060, 0.194 85.470, 0.178, 15.652, -37.1, 4.4s ID 827-133: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.751, -4.051, 0.058, 0.095 79.157, 0.295, 13.425, -33.9, 7.4s ID 828-134: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.872, -3.964, 0.056, 0.091 55.569, 0.653, 6.616, -22.6, 5.4s ID 829-135: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.963, -4.377, 0.004, 0.074 4.847, 0.997, 0.050, -0.5, 11.0s ID 830-136: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.716, -4.286, 0.014, 0.075 87.080, 0.147, 16.247, -37.9, 10.4s ID 831-139: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.738, -4.285, 0.013, 0.075 83.903, 0.208, 15.083, -36.3, 8.0s ID 832-142: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.735, -4.254, 0.014, 0.067 83.829, 0.209, 15.056, -36.2, 13.9s ID 833-143: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.760, -4.011, 0.063, 0.074 77.504, 0.324, 12.870, -33.1, 3.5s ID 834-144: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.798, -4.297, 0.000, 0.079 86.125, 0.165, 15.892, -37.4, 8.5s ID 835-146: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.755, -4.340, 0.002, 0.080 84.689, 0.193, 15.367, -36.7, 4.9s ID 836-147: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.882, -4.164, 0.034, 0.072 57.034, 0.634, 6.969, -23.3, 12.7s ID 837-149: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.781, -4.183, 0.032, 0.365 75.468, 0.359, 12.203, -32.1, 5.4s ID 838-151: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.719, -4.102, 0.062, 0.083 83.832, 0.209, 15.057, -36.2, 10.7s ID 839-152: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.966, -4.377, 0.003, 0.073 4.850, 0.997, 0.050, -0.5, 9.6s Refinement failed; continuing search without refined metrics. ID 840-153: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.783, -4.174, 0.047, 0.073 [refine-failed] ID 841-154: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.760, -4.310, 0.020, 0.078 81.326, 0.256, 14.171, -35.0, 14.2s ID 842-155: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.801, -4.292, 0.006, 0.214 86.213, 0.164, 15.925, -37.4, 5.9s ID 843-157: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.618, -4.138, 0.012, 0.416 ID 844-159: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.760, -4.175, 0.019, 0.087 77.680, 0.321, 12.929, -33.2, 5.8s ID 845-160: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.921, -4.329, 0.030, 0.056 4.353, 0.998, 0.041, -0.3, 27.7s ID 846-162: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.804, -4.242, 0.038, 0.265 71.961, 0.417, 11.095, -30.4, 10.8s ID 847-163: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.755, -4.340, 0.002, 0.070 85.414, 0.179, 15.631, -37.0, 5.0s ID 848-164: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.753, -4.339, 0.000, 0.079 84.529, 0.196, 15.309, -36.6, 4.7s ID 849-165: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.745, -4.177, 0.019, 0.069 78.296, 0.310, 13.134, -33.5, 4.3s ID 850-166: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.726, -4.264, 0.003, 0.238 83.768, 0.211, 15.034, -36.2, 43.0s Refinement failed; continuing search without refined metrics. ID 851-168: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.757, -4.340, 0.002, 0.054 [refine-failed] ID 852-169: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.721, -4.127, 0.053, 0.088 82.705, 0.230, 14.655, -35.7, 22.4s ID 853-170: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.796, -4.290, 0.002, 0.080 82.926, 0.226, 14.734, -35.8, 7.6s ID 854-172: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.678, -4.270, 0.034, 0.066 ID 855-173: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.782, -4.274, 0.005, 0.069 75.254, 0.363, 12.134, -32.0, 4.3s ID 856-174: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.966, -4.377, 0.005, 0.089 4.852, 0.997, 0.050, -0.5, 9.4s ID 857-175: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.858, -4.302, 0.018, 0.170 51.134, 0.706, 5.602, -20.5, 3.6s ID 858-176: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.733, -4.265, 0.003, 0.066 83.496, 0.216, 14.937, -36.1, 11.0s ID 859-177: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.734, -3.927, 0.009, 0.393 79.660, 0.286, 13.596, -34.2, 16.1s ID 860-178: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.762, -4.173, 0.012, 0.118 77.981, 0.316, 13.029, -33.3, 5.7s ID 861-179: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.951, -4.345, 0.012, 0.087 4.849, 0.997, 0.050, -0.5, 10.2s ID 862-180: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.852, -4.267, 0.045, 0.325 56.988, 0.635, 6.958, -23.2, 3.8s ID 863-181: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.752, -4.339, 0.002, 0.048 84.655, 0.194, 15.354, -36.6, 4.5s ID 864-182: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.744, -4.143, 0.036, 0.089 79.604, 0.287, 13.577, -34.1, 57.5s ID 865-183: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.952, -4.346, 0.012, 0.073 4.850, 0.997, 0.050, -0.5, 9.5s ID 866-184: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.754, -4.177, 0.030, 0.076 81.967, 0.244, 14.395, -35.3, 5.2s ID 867-185: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.765, -4.316, 0.002, 0.215 82.262, 0.239, 14.499, -35.4, 30.6s ID 868-186: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.704, -4.165, 0.040, 0.091 85.750, 0.173, 15.754, -37.2, 29.2s ID 869-187: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.951, -4.372, 0.005, 0.218 4.850, 0.997, 0.050, -0.5, 8.7s ID 870-188: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.745, -4.176, 0.057, 0.053 85.706, 0.174, 15.738, -37.2, 34.5s ID 871-189: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.957, -4.375, 0.001, 0.134 4.849, 0.997, 0.050, -0.5, 9.5s ID 872-190: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.817, -4.306, 0.022, 0.075 58.101, 0.620, 7.233, -23.8, 3.6s ID 873-191: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.751, -4.340, 0.000, 0.074 85.767, 0.172, 15.761, -37.2, 5.3s ID 874-192: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.721, -4.286, 0.016, 0.047 84.135, 0.204, 15.167, -36.4, 6.3s ID 875-193: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.966, -4.376, 0.005, 0.078 4.850, 0.997, 0.050, -0.5, 9.7s ID 876-194: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.647, -4.159, 0.033, 0.077 ID 877-195: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.843, -4.279, 0.042, 0.077 63.595, 0.545, 8.665, -26.4, 5.6s ID 878-196: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.749, -4.339, 0.000, 0.078 85.300, 0.181, 15.589, -37.0, 6.3s ID 879-198: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.849, -4.280, 0.042, 0.327 60.193, 0.592, 7.763, -24.7, 5.4s ID 880-200: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.760, -4.280, 0.007, 0.085 81.755, 0.248, 14.321, -35.2, 7.5s ID 881-203: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.709, -4.164, 0.039, 0.084 86.692, 0.154, 16.102, -37.7, 24.6s ID 882-204: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.929, -4.328, 0.027, 0.064 4.261, 0.998, 0.039, -0.2, 9.1s [best-energy-ok] ID 883-205: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.739, -4.164, 0.044, 0.090 82.883, 0.227, 14.718, -35.8, 30.7s ID 884-206: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.830, -4.306, 0.019, 0.072 56.364, 0.643, 6.807, -22.9, 12.4s Refinement failed; continuing search without refined metrics. ID 885-207: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.876, -4.164, 0.037, 0.094 [refine-failed] Refinement failed; continuing search without refined metrics. ID 886-208: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.748, -4.339, 0.003, 0.073 [refine-failed] ID 887-209: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.746, -4.284, 0.003, 0.080 83.512, 0.215, 14.943, -36.1, 13.2s ID 888-210: * 36 14 15 C2/c 3.67 8f 8f 4e 4d 4b 8f , vol=427.0 ų 0.754, -4.177, 0.021, 0.083 76.923, 0.334, 12.678, -32.8, 5.8s Metrics: Wr=4.2607, R2=0.9980, Chi2=0.0389, score=-0.2151, accepted=True, E=-4.3284, dE=0.0491 Early stop: excellent solution found. Final refinement results: Wr=4.2607, R2=0.9980, Chi2=0.0389 Best structure saved to 0518/cifs/Match_Cu2F5Li2_15.cif Accepted solution: spg=15, Wr=4.2607, R2=0.9980, Chi2=0.0389, score=-0.2151, E=-4.3284, dE=0.0491, Good fit found early: spg=15, R2=0.9980, Chi2=0.0389, dE_global=0.0491. Stopping search after pair 2/5 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 50.1s 2) Structure inference: 10h 13m 09.2s Total: 10h 27m 59.4s Best solution: spg=15, Wr=4.2607, R2=0.9980, Chi2=0.0389, score=-0.2151, E=-4.3284, dE=0.0491, Return best result in spg=15. Best inferred-SG score observed: -0.2151