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B2MoTi_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2MoTi
Crystal Systemorthorhombic
Input SG38
Solved SG19
R20.99
Chi20.2451
Rwp/Wr9.5055
Statusbest_result
Valid Structures161
Candidates400
Total Time1h 37m 34.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs152
Refined Structures53
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 87-4: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.059 ID 88-5: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.086 ID 89-6: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.036 ID 90-8: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.073 ID 91-12: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.073 ID 92-14: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.090 ID 93-15: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.087 ID 94-19: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.515, -8.269, 0.058, 0.060 ID 95-20: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.516, -8.269, 0.058, 0.093 [Pair 16/152] vol=166.2 ų, spg=51, dims= 6.179 8.459 3.180: 3 WP choices. WP #1: spg=51, count=1, dof=5, n_wps=6, wyckoff=[['4k', '4h'], ['2f', '2a'], ['2e', '2b']] ID 96-3: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.222, 0.090 ID 97-4: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.220, 0.068 ID 98-5: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.221, 0.036 ID 99-6: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.219, 0.089 ID 100-8: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.220, 0.084 ID 101-12: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.221, 0.080 ID 102-14: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.221, 0.063 ID 103-15: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.219, 0.046 ID 104-19: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.220, 0.068 ID 105-20: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.219, 0.061 ID 106-22: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.219, 0.081 ID 107-23: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.222, 0.079 ID 108-24: * 16 8 51 Pmma 6.61 4k 4h 2f 2a 2e 2b , vol=166.2 ų 0.444, -7.237, 0.218, 0.079 WP #2: spg=51, count=1, dof=6, n_wps=7, wyckoff=[['4j', '2f', '2e'], ['2f', '2e'], ['2c', '2a']] WP #3: spg=51, count=1, dof=6, n_wps=7, wyckoff=[['4j', '2f', '2e'], ['2c', '2a'], ['2f', '2e']] [Pair 17/152] vol=166.2 ų, spg=19, dims= 3.180 8.459 6.179: 1 WP choices. WP #1: spg=19, count=28, dof=12, n_wps=4, wyckoff=[['4a', '4a'], ['4a'], ['4a']] ID 109-1: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.862, -8.820, 0.002, 0.065 76.082, 0.357, 15.701, -33.0, 30.3s [best-energy-ok] ID 110-2: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.638, -8.560, 0.092, 0.091 ID 111-4: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.663, -8.286, 0.049, 0.094 ID 112-5: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.703, -8.363, 0.133, 0.081 84.542, 0.206, 19.387, -37.4, 13.2s ID 113-6: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.002, 0.063 80.525, 0.280, 17.589, -35.3, 2.8s ID 114-7: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.547, -8.528, 0.070, 0.055 ID 115-8: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.223, 0.125, 0.078 71.672, 0.430, 13.934, -30.8, 1.9s ID 116-9: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.707, -8.778, 0.010, 0.078 78.583, 0.314, 16.750, -34.3, 7.8s ID 117-10: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.623, -8.519, 0.066, 0.078 ID 118-11: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.003, 0.061 100.000, -0.195, 29.202, -46.1, 2.7s ID 119-13: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.961, -8.781, 0.003, 0.098 59.149, 0.612, 9.490, -24.6, 2.8s [best-energy-ok] ID 120-14: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.707, -8.779, 0.010, 0.074 78.543, 0.315, 16.733, -34.3, 5.4s ID 121-15: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.003, 0.072 11.489, 0.985, 0.358, -3.2, 3.4s [best-energy-ok] ID 122-16: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.003, 0.052 42.801, 0.797, 4.969, -16.9, 2.6s ID 123-18: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.003, 0.068 11.891, 0.984, 0.384, -3.4, 3.7s ID 124-19: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.706, -8.779, 0.009, 0.073 79.166, 0.304, 17.000, -34.6, 6.5s ID 125-20: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.549, -8.146, 0.133, 0.079 ID 126-22: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.527, -8.129, 0.114, 0.090 Refinement failed; continuing search without refined metrics. ID 127-23: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.820, 0.002, 0.070 [refine-failed] ID 128-25: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.545, -8.528, 0.070, 0.062 ID 129-26: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.507, -8.287, 0.134, 0.085 ID 130-27: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.867, -8.310, 0.072, 0.075 58.039, 0.626, 9.137, -24.1, 12.3s ID 131-28: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.622, -8.518, 0.067, 0.068 ID 132-29: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.568, -8.533, 0.025, 0.082 ID 133-31: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.562, -8.679, 0.060, 0.080 ID 134-32: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.004, 0.090 88.420, 0.132, 21.206, -39.4, 2.6s ID 135-33: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.548, -8.431, 0.128, 0.071 ID 136-35: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.820, 0.002, 0.044 75.929, 0.360, 15.638, -33.0, 31.0s ID 137-36: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.595, -8.307, 0.104, 0.088 ID 138-37: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.630, -8.376, 0.122, 0.092 ID 139-38: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.003, 0.083 100.000, -0.260, 30.788, -46.5, 2.4s ID 140-39: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.395, -8.019, 0.147, 0.062 ID 141-40: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.563, -8.679, 0.062, 0.078 ID 142-42: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.732, -8.314, 0.119, 0.085 ID 143-43: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.582, -8.568, 0.056, 0.088 ID 144-44: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.963, -8.781, 0.003, 0.066 12.484, 0.983, 0.423, -3.6, 3.0s ID 145-47: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.592, -8.304, 0.083, 0.077 Refinement failed; continuing search without refined metrics. ID 146-51: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.820, 0.002, 0.080 [refine-failed] ID 147-52: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.639, -8.560, 0.089, 0.089 ID 148-53: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.002, 0.090 9.505, 0.990, 0.245, -2.4, 12.1s [best-energy-ok] ID 149-54: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.573, -8.533, 0.023, 0.097 ID 150-55: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.699, -8.363, 0.133, 0.063 ID 151-56: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.585, -8.569, 0.056, 0.074 ID 152-57: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.628, -8.376, 0.122, 0.086 ID 153-58: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.962, -8.781, 0.002, 0.079 34.149, 0.871, 3.163, -13.0, 2.6s Refinement failed; continuing search without refined metrics. ID 154-60: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.820, 0.001, 0.090 [refine-failed] Refinement failed; continuing search without refined metrics. ID 155-61: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.861, -8.820, 0.001, 0.082 [refine-failed] ID 156-62: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.707, -8.779, 0.009, 0.048 79.067, 0.306, 16.957, -34.6, 13.7s ID 157-63: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.543, -8.528, 0.070, 0.090 ID 158-64: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.563, -8.678, 0.062, 0.093 ID 159-66: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.581, -8.531, 0.028, 0.082 ID 160-67: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.563, -8.679, 0.059, 0.116 ID 161-68: * 16 15 19 P212121 6.61 4a 4a 4a 4a , vol=166.2 ų 0.818, -8.315, 0.047, 0.088 60.904, 0.588, 10.061, -25.5, 9.0s Metrics: Wr=9.5055, R2=0.9900, Chi2=0.2451, score=-2.3662, accepted=False, E=-8.7808, dE=0.0391 Final refinement results: Wr=9.5055, R2=0.9900, Chi2=0.2451 Best structure saved to 0510/cifs/Match_B2MoTi_19.cif Excellent r2 fit (not strictly accepted: R2=0.9900, Chi2=0.2451, dE_global=0.0391) for spg=19. Will finish remaining WPs for pair 17, then stop. Stopping after pair 17/152 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 44.5s 2) Structure inference: 1h 28m 49.6s Total: 1h 37m 34.2s No acceptance; return best result in spg=19 Best inferred-SG score observed: -2.3662