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As4Ba3Li4_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs4Ba3Li4
Crystal Systemorthorhombic
Input SG71
Solved SG12
R20.9984
Chi20.0255
Rwp/Wr3.876
Statusaccepted
Valid Structures151
Candidates62
Total Time1h 18m 20.7s
Search Details
Phase 1 SGs39
Phase 2 Pairs16
Refined Structures73
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
ID 74-38: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.762, -3.387, 0.033, 0.090 73.258, 0.433, 9.120, -30.5, 35.6s ID 75-40: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.849, -3.549, 0.029, 0.062 61.292, 0.603, 6.384, -24.9, 31.9s ID 76-41: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.847, -3.548, 0.029, 0.085 62.138, 0.592, 6.562, -25.3, 32.2s ID 77-42: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.848, -3.653, 0.015, 0.094 68.197, 0.509, 7.904, -28.1, 39.0s ID 78-45: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.856, -3.653, 0.014, 0.064 66.427, 0.534, 7.499, -27.3, 26.5s ID 79-48: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.820, -3.311, 0.036, 0.064 81.125, 0.305, 11.184, -34.2, 17.8s ID 80-50: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.728, -3.530, 0.013, 0.063 86.599, 0.208, 12.744, -36.9, 29.5s ID 81-51: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.759, -3.530, 0.012, 0.092 84.578, 0.244, 12.156, -35.9, 30.4s ID 82-55: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.774, -3.388, 0.032, 0.066 72.045, 0.452, 8.821, -29.9, 17.6s ID 83-57: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.736, -3.529, 0.012, 0.094 85.843, 0.222, 12.523, -36.5, 30.1s ID 84-59: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.726, -3.530, 0.014, 0.076 86.574, 0.208, 12.737, -36.9, 45.1s ID 85-60: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.774, -3.388, 0.031, 0.089 71.773, 0.456, 8.754, -29.8, 9.5s ID 86-62: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.861, -3.653, 0.014, 0.098 65.486, 0.547, 7.288, -26.8, 32.1s [best-energy-ok] ID 87-64: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.850, -3.549, 0.030, 0.056 61.495, 0.601, 6.427, -25.0, 52.5s ID 88-67: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.542, -2.900, 0.050, 0.078 Refinement failed; continuing search without refined metrics. ID 89-68: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.754, -3.274, 0.030, 0.097 [refine-failed] Refinement failed; continuing search without refined metrics. ID 90-71: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.758, -3.388, 0.033, 0.075 [refine-failed] ID 91-74: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.673, -3.462, 0.022, 0.071 ID 92-75: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.854, -3.653, 0.014, 0.065 66.776, 0.529, 7.578, -27.4, 42.2s ID 93-76: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.847, -3.548, 0.028, 0.079 61.792, 0.597, 6.489, -25.1, 52.3s ID 94-77: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.770, -3.388, 0.032, 0.072 72.517, 0.445, 8.937, -30.1, 40.3s ID 95-80: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.746, -3.531, 0.013, 0.041 86.029, 0.218, 12.577, -36.6, 21.9s ID 96-81: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.674, -3.461, 0.022, 0.072 ID 97-83: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.846, -3.548, 0.029, 0.062 61.909, 0.595, 6.513, -25.2, 29.1s ID 98-84: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.836, -3.279, 0.028, 0.074 73.336, 0.432, 9.140, -30.5, 35.7s ID 99-85: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.673, -3.461, 0.023, 0.078 ID 100-87: * 22 12 12 C2/m 4.50 8j 4i 2b 4i 4h , vol=545.4 ų 0.831, -3.279, 0.030, 0.081 72.745, 0.441, 8.993, -30.2, 42.6s Metrics: Wr=65.4859, R2=0.5470, Chi2=7.2877, score=-26.8313, accepted=False, E=-3.6530, dE=0.0005 WP #3: spg=12, count=3, dof=8, n_wps=5, wyckoff=[['4i', '4h'], ['4i', '2b'], ['8j']] ID 101-2: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.467, -3.340, 0.014, 0.160 ID 102-3: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.044 3.901, 0.998, 0.026, -0.1, 6.5s [best-energy-ok] ID 103-4: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.468, -3.344, 0.013, 0.083 ID 104-5: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.990, -3.855, 0.001, 0.091 3.883, 0.998, 0.026, -0.1, 6.8s [best-energy-ok] ID 105-6: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.867, -3.204, 0.033, 0.068 72.750, 0.441, 8.994, -30.2, 51.5s ID 106-7: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.077 3.903, 0.998, 0.026, -0.1, 6.7s ID 107-8: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.482, -3.342, 0.011, 0.082 ID 108-12: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.087 3.885, 0.998, 0.026, -0.1, 5.3s ID 109-14: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.714, -3.396, 0.029, 0.099 78.019, 0.357, 10.344, -32.7, 8.7s ID 110-15: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.464, -3.344, 0.013, 0.055 ID 111-17: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.681, -3.397, 0.023, 0.075 ID 112-18: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.830, -3.209, 0.034, 0.094 78.947, 0.342, 10.592, -33.2, 37.3s ID 113-19: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.944, -3.562, 0.014, 0.074 50.387, 0.732, 4.314, -19.9, 27.4s ID 114-20: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.088 3.899, 0.998, 0.026, -0.1, 6.8s ID 115-22: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.461, -3.343, 0.013, 0.083 ID 116-24: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.081 3.921, 0.998, 0.026, -0.1, 6.9s ID 117-29: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.469, -3.344, 0.013, 0.094 Refinement failed; continuing search without refined metrics. ID 118-31: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.831, -2.987, 0.045, 0.071 [refine-failed] Refinement failed; continuing search without refined metrics. ID 119-33: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.943, -3.562, 0.014, 0.089 [refine-failed] ID 120-35: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.075 3.900, 0.998, 0.026, -0.1, 14.4s ID 121-38: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.766, -2.930, 0.035, 0.091 ID 122-39: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.761, -3.158, 0.029, 0.065 ID 123-40: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.686, -3.391, 0.020, 0.092 ID 124-43: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.464, -3.344, 0.013, 0.074 ID 125-45: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.854, 0.001, 0.081 3.910, 0.998, 0.026, -0.1, 5.9s ID 126-48: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.091 3.878, 0.998, 0.026, -0.1, 5.1s [best-energy-ok] ID 127-50: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.883, -3.203, 0.033, 0.094 70.071, 0.481, 8.344, -29.0, 32.3s ID 128-51: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.484, -3.342, 0.011, 0.087 ID 129-52: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.946, -3.562, 0.014, 0.081 50.636, 0.729, 4.357, -20.0, 34.9s ID 130-53: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.494, -3.341, 0.010, 0.076 ID 131-55: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.462, -3.344, 0.013, 0.079 ID 132-59: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.812, -3.103, 0.052, 0.080 77.437, 0.367, 10.190, -32.5, 57.3s ID 133-60: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.469, -3.344, 0.013, 0.080 ID 134-62: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.944, -3.562, 0.014, 0.059 50.736, 0.728, 4.374, -20.1, 25.0s Refinement failed; continuing search without refined metrics. ID 135-63: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.810, -2.987, 0.045, 0.087 [refine-failed] ID 136-67: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.477, -3.343, 0.012, 0.076 ID 137-68: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.071 3.887, 0.998, 0.026, -0.1, 14.3s ID 138-69: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.990, -3.855, 0.001, 0.076 3.896, 0.998, 0.026, -0.1, 5.2s ID 139-70: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.087 3.876, 0.998, 0.026, -0.1, 7.4s [best-energy-ok] ID 140-72: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.502, -3.335, 0.010, 0.239 ID 141-73: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.991, -3.855, 0.001, 0.081 3.891, 0.998, 0.026, -0.1, 5.7s ID 142-74: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.470, -3.335, 0.014, 0.324 ID 143-75: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.840, -2.986, 0.046, 0.069 60.165, 0.618, 6.151, -24.4, 56.8s ID 144-77: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.944, -3.562, 0.014, 0.055 50.620, 0.729, 4.354, -20.0, 24.4s ID 145-80: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.418, -3.383, 0.025, 0.081 ID 146-83: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.753, -3.158, 0.029, 0.082 ID 147-84: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.944, -3.562, 0.014, 0.082 50.309, 0.733, 4.301, -19.9, 28.0s ID 148-85: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.681, -3.396, 0.023, 0.071 ID 149-87: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.794, -3.104, 0.050, 0.078 79.563, 0.331, 10.758, -33.5, 18.9s ID 150-88: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.945, -3.562, 0.014, 0.084 50.132, 0.735, 4.271, -19.8, 24.6s ID 151-89: * 22 12 12 C2/m 4.50 4i 4h 4i 2b 8j , vol=545.4 ų 0.479, -3.387, 0.027, 0.090 Metrics: Wr=3.8760, R2=0.9984, Chi2=0.0255, score=-0.0579, accepted=True, E=-3.8553, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8760, R2=0.9984, Chi2=0.0255 Best structure saved to 0510/cifs/Match_As4Ba3Li4_12.cif Accepted solution: spg=12, Wr=3.8760, R2=0.9984, Chi2=0.0255, score=-0.0579, E=-3.8553, dE=0.0000, Good fit found early: spg=12, R2=0.9984, Chi2=0.0255, dE_global=0.0000. Stopping search after pair 4/16 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 38.8s 2) Structure inference: 1h 15m 41.9s Total: 1h 18m 20.7s Best solution: spg=12, Wr=3.8760, R2=0.9984, Chi2=0.0255, score=-0.0579, E=-3.8553, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.0579