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In4SbTe3_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIn4SbTe3
Crystal Systemmonoclinic
Input SG8
Solved SG31
R20.999
Chi20.0376
Rwp/Wr3.0706
Statusaccepted
Valid Structures156
Candidates456
Total Time1h 9m 18.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs186
Refined Structures75
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 92-52: * 16 9 55 Pbam 6.57 4h 4g 2c 4h 2a , vol=487.0 ų 0.461, -3.097, 0.001, 0.056 ID 93-53: * 16 9 55 Pbam 6.57 4h 4g 2c 4h 2a , vol=487.0 ų 0.664, -3.105, 0.000, 0.153 Metrics: Wr=70.4483, R2=0.4914, Chi2=19.7699, score=-31.3962, accepted=False, E=-3.1466, dE=0.0174 Final refinement results: Wr=70.4483, R2=0.4914, Chi2=19.7699 Best structure saved to 0518/cifs/Match_In4SbTe3_55.cif [Pair 10/186] vol=487.0 ų, spg=51, dims= 12.438 6.234 6.281: 2 WP choices. WP #1: spg=51, count=2, dof=8, n_wps=6, wyckoff=[['4k', '4k'], ['2f'], ['2f', '2e', '2e']] ID 94-34: * 16 11 51 Pmma 6.57 4k 4k 2f 2f 2e 2e , vol=487.0 ų 0.188, 4.872, 0.285, 0.094 WP #2: spg=51, count=1, dof=5, n_wps=6, wyckoff=[['4k', '4h'], ['2b'], ['2f', '2e', '2a']] ID 95-1: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.604, -3.025, 0.003, 0.096 ID 96-5: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.670, -3.032, 0.003, 0.094 ID 97-6: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.618, -3.081, 0.002, 0.088 ID 98-9: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.701, -3.034, 0.003, 0.099 74.667, 0.429, 22.209, -33.7, 17.3s ID 99-15: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.553, -3.015, 0.003, 0.249 ID 100-17: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.384, -3.012, 0.011, 0.093 ID 101-24: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.646, -3.029, 0.003, 0.090 ID 102-27: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.585, -3.023, 0.003, 0.148 ID 103-30: * 16 8 51 Pmma 6.57 4k 4h 2b 2f 2e 2a , vol=487.0 ų 0.491, -3.047, 0.008, 0.092 [Pair 11/186] vol=487.0 ų, spg=47, dims= 6.234 6.281 12.438: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2t', '2s', '2r', '2q'], ['1d', '1a'], ['2s', '2r', '2q']] ID 104-3: * 16 10 47 Pmmm 6.57 2t 2s 2r 2q 1d 1a 2s 2r 2q , vol=487.0 ų 0.835, -2.376, 0.098, 0.163 66.947, 0.541, 17.853, -29.5, 11.1s ID 105-18: * 16 10 47 Pmmm 6.57 2t 2s 2r 2q 1d 1a 2s 2r 2q , vol=487.0 ų 0.873, -2.468, 0.096, 0.268 66.411, 0.548, 17.569, -29.3, 12.7s ID 106-30: * 16 10 47 Pmmm 6.57 2t 2s 2r 2q 1d 1a 2s 2r 2q , vol=487.0 ų 0.896, -2.430, 0.100, 0.051 59.750, 0.634, 14.221, -25.8, 19.6s ID 107-47: * 16 10 47 Pmmm 6.57 2t 2s 2r 2q 1d 1a 2s 2r 2q , vol=487.0 ų 0.890, -2.450, 0.101, 0.090 59.316, 0.639, 14.016, -25.6, 18.7s ID 108-71: * 16 10 47 Pmmm 6.57 2t 2s 2r 2q 1d 1a 2s 2r 2q , vol=487.0 ų 0.866, -2.454, 0.092, 0.087 65.964, 0.554, 17.333, -29.0, 19.1s [Pair 12/186] vol=243.5 ų, spg=111, dims= 4.403 12.562: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1a'], ['2e', '1c']] ID 109-1: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.561, -0.811, 0.185, 0.047 ID 110-2: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.561, -0.811, 0.185, 0.047 ID 111-7: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.213, 5.391, 0.233, 0.047 ID 112-8: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.558, -0.812, 0.183, 0.026 ID 113-9: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.237, 4.864, 0.131, 0.033 ID 114-10: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.213, 5.391, 0.233, 0.047 ID 115-15: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.552, -0.811, 0.182, 0.090 ID 116-16: * 8 4 111 P-42m 6.57 4n 1a 2e 1c , vol=243.5 ų 0.213, 5.391, 0.233, 0.047 [Pair 13/186] vol=152.5 ų, spg=111, dims= 3.117 15.703: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1a'], ['2e', '1c']] [Pair 14/186] vol=487.0 ų, spg=31, dims= 12.438 6.234 6.281: 1 WP choices. WP #1: spg=31, count=2, dof=14, n_wps=6, wyckoff=[['4b', '2a', '2a'], ['2a'], ['4b', '2a']] ID 117-4: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.671, -3.205, 0.011, 0.086 ID 118-6: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.504, -3.089, 0.025, 0.070 ID 119-8: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.217, 0.006, 0.085 3.079, 0.999, 0.038, 0.3, 12.3s [best-energy-ok] ID 120-9: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.988, -3.140, 0.008, 0.055 3.121, 0.999, 0.039, 0.2, 10.2s ID 121-11: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.624, -3.214, 0.013, 0.097 ID 122-15: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.993, -3.216, 0.007, 0.072 3.111, 0.999, 0.039, 0.2, 10.9s ID 123-16: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.635, -3.168, 0.013, 0.083 ID 124-17: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.906, -3.188, 0.009, 0.074 50.918, 0.734, 10.328, -21.3, 5.6s ID 125-18: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.974, -3.173, 0.005, 0.098 3.116, 0.999, 0.039, 0.2, 11.1s ID 126-21: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.281, 0.000, 0.038 3.122, 0.999, 0.039, 0.2, 10.5s ID 127-23: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.590, -3.129, 0.010, 0.099 ID 128-25: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.993, -3.280, 0.000, 0.097 3.164, 0.999, 0.040, 0.2, 10.3s ID 129-27: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.851, -3.125, 0.005, 0.084 66.161, 0.551, 17.437, -29.1, 5.3s ID 130-30: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.993, -3.280, 0.000, 0.077 3.118, 0.999, 0.039, 0.2, 10.7s ID 131-32: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.991, -3.214, 0.007, 0.088 3.108, 0.999, 0.038, 0.2, 10.6s ID 132-34: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.733, -3.205, 0.011, 0.084 80.624, 0.334, 25.894, -36.9, 5.9s ID 133-37: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.705, -3.135, 0.014, 0.061 77.412, 0.386, 23.871, -35.2, 6.0s ID 134-38: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.991, -3.215, 0.007, 0.086 3.141, 0.999, 0.039, 0.2, 19.0s ID 135-41: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.684, -3.178, 0.011, 0.075 ID 136-43: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.989, -3.278, 0.001, 0.078 3.111, 0.999, 0.039, 0.2, 10.0s ID 137-46: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.838, -3.197, 0.007, 0.096 69.917, 0.499, 19.473, -31.1, 6.2s ID 138-47: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.717, -3.205, 0.012, 0.074 82.718, 0.299, 27.256, -38.1, 5.1s ID 139-49: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.281, 0.000, 0.091 3.444, 0.999, 0.047, 0.1, 9.6s ID 140-51: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.716, -3.205, 0.008, 0.088 80.029, 0.344, 25.513, -36.6, 10.2s ID 141-57: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.280, 0.000, 0.070 3.144, 0.999, 0.039, 0.2, 11.7s ID 142-59: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.453, -3.200, 0.014, 0.092 ID 143-66: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.894, -3.184, 0.008, 0.066 52.255, 0.720, 10.877, -22.0, 4.4s ID 144-68: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.364, -3.138, 0.016, 0.078 ID 145-69: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.978, -3.117, 0.007, 0.057 3.103, 0.999, 0.038, 0.2, 13.0s ID 146-72: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.673, -3.210, 0.012, 0.094 ID 147-73: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.281, 0.000, 0.092 3.078, 0.999, 0.038, 0.3, 11.6s [best-energy-ok] ID 148-75: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.988, -3.277, 0.001, 0.079 3.235, 0.999, 0.042, 0.2, 9.8s ID 149-76: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.694, -3.217, 0.012, 0.075 ID 150-79: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.307, -3.104, 0.014, 0.088 ID 151-80: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.705, -3.202, 0.009, 0.083 84.274, 0.272, 28.291, -39.0, 5.2s ID 152-82: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.992, -3.280, 0.000, 0.073 3.105, 0.999, 0.038, 0.2, 11.3s ID 153-89: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.606, -3.214, 0.012, 0.072 ID 154-91: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.635, -3.216, 0.012, 0.092 ID 155-94: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.994, -3.282, 0.000, 0.036 3.071, 0.999, 0.038, 0.3, 12.2s [best-energy-ok] ID 156-95: * 16 17 31 Pmn21 6.57 4b 2a 2a 2a 4b 2a , vol=487.0 ų 0.729, -3.207, 0.012, 0.087 80.904, 0.329, 26.074, -37.1, 6.4s Metrics: Wr=3.0706, R2=0.9990, Chi2=0.0376, score=0.2628, accepted=True, E=-3.2816, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.0706, R2=0.9990, Chi2=0.0376 Best structure saved to 0518/cifs/Match_In4SbTe3_31.cif Accepted solution: spg=31, Wr=3.0706, R2=0.9990, Chi2=0.0376, score=0.2628, E=-3.2816, dE=0.0000, Good fit found early: spg=31, R2=0.9990, Chi2=0.0376, dE_global=0.0000. Stopping search after pair 14/186 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 46.6s 2) Structure inference: 1h 2m 32.1s Total: 1h 9m 18.7s Best solution: spg=31, Wr=3.0706, R2=0.9990, Chi2=0.0376, score=0.2628, E=-3.2816, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: 0.2628