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Cs3F5Li2_42
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCs3F5Li2
Crystal Systemorthorhombic
Input SG42
Solved SG5
R20.9952
Chi20.0615
Rwp/Wr6.7565
Statusaccepted
Valid Structures160
Candidates39
Total Time1h 47m 59.5s
Search Details
Phase 1 SGs51
Phase 2 Pairs22
Refined Structures121
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview
ID 86-65: * 20 12 12 C2/m 4.13 4i 2b 4i 4i 2a 4i , vol=408.6 ų 0.940, -4.191, 0.024, 0.087 23.641, 0.941, 0.753, -8.2, 7.3s ID 87-66: * 20 12 12 C2/m 4.13 4i 2b 4i 4i 2a 4i , vol=408.6 ų 0.867, -3.932, 0.026, 0.082 52.757, 0.706, 3.752, -20.8, 2.3s ID 88-68: * 20 12 12 C2/m 4.13 4i 2b 4i 4i 2a 4i , vol=408.6 ų 0.899, -4.181, 0.018, 0.076 60.742, 0.610, 4.973, -24.4, 3.0s Metrics: Wr=13.7392, R2=0.9800, Chi2=0.2544, score=-4.0765, accepted=False, E=-4.1879, dE=0.0031 [Pair 2/22] vol=817.1 ų, spg=42, dims= 22.637 5.980 6.036: 1 WP choices. WP #1: spg=42, count=1, dof=9, n_wps=6, wyckoff=[['8c', '4a'], ['8c', '8b', '4a'], ['8c']] [Pair 3/22] vol=408.6 ų, spg=5, dims= 6.036 5.980 11.716 75.060: 2 WP choices. WP #1: spg=5, count=1, dof=14, n_wps=6, wyckoff=[['4c', '2b'], ['4c', '4c', '2a'], ['4c']] ID 89-1: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.748, -4.138, 0.021, 0.100 75.368, 0.399, 7.657, -31.1, 29.1s [best-energy-ok] ID 90-2: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.741, -4.138, 0.015, 0.077 77.935, 0.358, 8.187, -32.3, 26.0s ID 91-3: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.895, -4.142, 0.024, 0.063 63.135, 0.578, 5.373, -25.5, 2.4s [best-energy-ok] ID 92-4: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.674, -4.173, 0.015, 0.062 ID 93-5: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.759, -4.026, 0.033, 0.084 83.180, 0.268, 9.326, -34.7, 47.4s ID 94-6: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.676, -4.173, 0.018, 0.087 ID 95-7: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.930, -4.110, 0.023, 0.088 53.320, 0.699, 3.832, -21.0, 2.7s [best-energy-ok] ID 96-8: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.865, -4.078, 0.017, 0.081 68.326, 0.506, 6.293, -27.8, 2.4s ID 97-9: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.909, -4.153, 0.025, 0.085 61.113, 0.605, 5.034, -24.5, 2.9s ID 98-11: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.682, -4.173, 0.019, 0.081 ID 99-14: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.672, -4.170, 0.015, 0.079 ID 100-15: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.837, -3.893, 0.038, 0.059 75.516, 0.397, 7.687, -31.1, 29.8s ID 101-16: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.745, -4.142, 0.018, 0.073 77.321, 0.368, 8.059, -32.0, 33.6s ID 102-18: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.669, -4.167, 0.014, 0.099 ID 103-19: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.671, -4.169, 0.015, 0.084 ID 104-20: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.755, -4.024, 0.034, 0.085 83.030, 0.271, 9.293, -34.7, 57.7s ID 105-23: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.930, -4.084, 0.018, 0.070 8.780, 0.992, 0.104, -2.0, 12.9s Refinement failed; continuing search without refined metrics. ID 106-24: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.845, -4.052, 0.018, 0.057 [refine-failed] ID 107-25: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.676, -4.173, 0.017, 0.090 ID 108-26: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.918, -4.073, 0.022, 0.092 62.834, 0.582, 5.322, -25.3, 12.0s ID 109-27: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.912, -4.153, 0.023, 0.050 62.170, 0.591, 5.210, -25.0, 2.7s ID 110-28: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.678, -4.175, 0.019, 0.083 ID 111-29: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.670, -4.171, 0.015, 0.076 ID 112-30: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.923, -4.100, 0.024, 0.098 65.901, 0.541, 5.854, -26.7, 2.6s ID 113-31: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.798, -4.134, 0.019, 0.063 73.768, 0.424, 7.335, -30.3, 31.6s ID 114-32: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.740, -4.139, 0.018, 0.088 77.426, 0.366, 8.081, -32.0, 27.1s ID 115-33: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.674, -4.173, 0.017, 0.073 ID 116-36: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.949, -4.020, 0.035, 0.066 6.567, 0.995, 0.058, -1.1, 5.2s ID 117-38: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.686, -4.166, 0.018, 0.158 ID 118-40: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.911, -4.153, 0.023, 0.099 61.855, 0.595, 5.157, -24.9, 2.4s ID 119-41: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.905, -4.151, 0.022, 0.096 59.931, 0.620, 4.842, -24.0, 11.5s ID 120-43: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.776, -4.133, 0.017, 0.075 77.040, 0.372, 8.000, -31.9, 28.2s ID 121-44: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.915, -4.153, 0.021, 0.085 61.008, 0.606, 5.017, -24.5, 2.6s ID 122-45: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.902, -4.148, 0.023, 0.072 61.843, 0.595, 5.155, -24.9, 4.4s ID 123-46: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.677, -4.166, 0.015, 0.085 ID 124-47: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.912, -4.153, 0.024, 0.073 60.453, 0.613, 4.926, -24.2, 3.0s ID 125-48: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.853, -4.033, 0.025, 0.094 55.324, 0.676, 4.126, -21.9, 27.8s ID 126-49: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.935, -4.096, 0.021, 0.080 63.795, 0.570, 5.486, -25.8, 1.8s ID 127-50: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.663, -4.164, 0.011, 0.096 ID 128-51: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.680, -4.175, 0.019, 0.040 ID 129-53: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.918, -4.155, 0.021, 0.059 59.209, 0.629, 4.726, -23.7, 3.0s ID 130-55: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.662, -4.164, 0.013, 0.080 ID 131-57: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.756, -4.136, 0.017, 0.065 76.084, 0.388, 7.803, -31.4, 25.6s ID 132-58: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.869, -4.046, 0.014, 0.080 64.961, 0.554, 5.688, -26.3, 3.2s ID 133-60: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.682, -4.174, 0.018, 0.076 ID 134-61: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.690, -4.174, 0.020, 0.093 ID 135-62: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.677, -4.173, 0.017, 0.075 ID 136-65: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.671, -4.172, 0.015, 0.095 ID 137-66: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.674, -4.174, 0.016, 0.073 ID 138-67: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.721, -4.141, 0.015, 0.076 78.574, 0.347, 8.322, -32.6, 42.6s ID 139-68: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.930, -4.100, 0.024, 0.064 20.462, 0.956, 0.564, -6.9, 5.3s [best-energy-ok] ID 140-69: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.914, -4.099, 0.021, 0.042 16.388, 0.972, 0.362, -5.2, 9.0s [best-energy-ok] ID 141-70: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.907, -3.865, 0.041, 0.092 62.711, 0.584, 5.301, -25.3, 2.6s ID 142-71: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.666, -4.162, 0.012, 0.064 ID 143-72: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.675, -4.173, 0.017, 0.099 ID 144-74: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.838, -4.144, 0.018, 0.094 70.370, 0.476, 6.675, -28.8, 45.2s ID 145-75: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.934, -4.102, 0.021, 0.084 6.757, 0.995, 0.062, -1.2, 10.1s [best-energy-ok] ID 146-76: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.945, -4.049, 0.030, 0.066 56.068, 0.668, 4.237, -22.3, 2.4s ID 147-77: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.897, -4.149, 0.023, 0.077 62.403, 0.588, 5.249, -25.1, 3.3s ID 148-79: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.905, -4.155, 0.022, 0.077 63.029, 0.580, 5.355, -25.4, 2.5s ID 149-80: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.681, -4.174, 0.018, 0.035 ID 150-81: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.859, -4.115, 0.025, 0.086 74.729, 0.409, 7.527, -30.8, 32.5s ID 151-83: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.709, -4.140, 0.018, 0.042 78.973, 0.340, 8.407, -32.8, 30.8s ID 152-85: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.677, -4.173, 0.017, 0.053 Refinement failed; continuing search without refined metrics. ID 153-87: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.826, -4.136, 0.020, 0.080 [refine-failed] ID 154-88: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.800, -4.136, 0.021, 0.094 73.066, 0.435, 7.196, -30.0, 38.8s ID 155-89: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.684, -4.094, 0.009, 0.093 ID 156-90: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.669, -4.171, 0.015, 0.079 ID 157-93: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.976, -4.012, 0.012, 0.072 6.905, 0.995, 0.064, -1.3, 6.3s Refinement failed; continuing search without refined metrics. ID 158-94: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.764, -4.014, 0.034, 0.089 [refine-failed] ID 159-95: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.897, -4.152, 0.025, 0.079 63.236, 0.577, 5.390, -25.5, 10.1s ID 160-97: * 20 18 5 C2 4.13 4c 2b 4c 4c 2a 4c , vol=408.6 ų 0.890, -4.150, 0.025, 0.060 65.019, 0.553, 5.698, -26.3, 2.5s Metrics: Wr=6.7565, R2=0.9952, Chi2=0.0615, score=-1.2222, accepted=True, E=-4.1024, dE=0.0886 Early stop: excellent solution found. Final refinement results: Wr=6.7565, R2=0.9952, Chi2=0.0615 Best structure saved to 0510/cifs/Match_Cs3F5Li2_5.cif Accepted solution: spg=5, Wr=6.7565, R2=0.9952, Chi2=0.0615, score=-1.2222, E=-4.1024, dE=0.0886, Good fit found early: spg=5, R2=0.9952, Chi2=0.0615, dE_global=0.0886. Stopping search after pair 3/22 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 07.0s 2) Structure inference: 1h 39m 52.5s Total: 1h 47m 59.5s Best solution: spg=5, Wr=6.7565, R2=0.9952, Chi2=0.0615, score=-1.2222, E=-4.1024, dE=0.0886, Return best result in spg=5. Best inferred-SG score observed: -1.2222