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AlB10Mg4_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlB10Mg4
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.6253
Chi23.2266
Rwp/Wr55.4389
Statusbest_result
Valid Structures434
Candidates174
Total Time8h 19m 22.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs166
Refined Structures68
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 361-54: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.445, -4.645, 0.031, 0.065 ID 362-55: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.510, -4.752, 0.024, 0.035 ID 363-62: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.490, -4.815, 0.000, 0.075 ID 364-63: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.442, -4.419, 0.017, 0.071 ID 365-67: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.476, -4.623, 0.004, 0.085 ID 366-69: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.530, -4.717, 0.017, 0.091 ID 367-70: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.366, -4.799, 0.003, 0.093 ID 368-73: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.506, -4.524, 0.028, 0.079 ID 369-74: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.547, -4.597, 0.008, 0.093 ID 370-75: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.479, -4.667, 0.065, 0.099 ID 371-76: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.536, -4.660, 0.026, 0.087 ID 372-81: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.552, -4.450, 0.001, 0.100 ID 373-83: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.514, -4.635, 0.015, 0.093 ID 374-85: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.515, -4.481, 0.011, 0.093 ID 375-87: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.444, -4.571, 0.015, 0.096 ID 376-89: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.493, -4.588, 0.034, 0.078 ID 377-94: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.432, -4.716, 0.018, 0.067 ID 378-95: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.422, -4.809, 0.007, 0.095 ID 379-97: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.516, -4.853, 0.004, 0.085 ID 380-100: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.510, -4.645, 0.027, 0.076 ID 381-101: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.532, -4.716, 0.008, 0.095 ID 382-109: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.522, -4.716, 0.053, 0.068 ID 383-111: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.486, -4.771, 0.029, 0.078 ID 384-112: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.424, -4.796, 0.014, 0.087 ID 385-116: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.522, -4.408, 0.010, 0.073 ID 386-119: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.532, -4.824, 0.002, 0.086 ID 387-120: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.443, -4.635, 0.039, 0.092 ID 388-123: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.633, -4.569, 0.008, 0.095 [Pair 133/166] vol=87.1 ų, spg=25, dims= 4.213 6.029 3.429: 1 WP choices. WP #1: spg=25, count=2, dof=15, n_wps=9, wyckoff=[['1b'], ['2h', '2h', '2g', '2g', '1d', '1a'], ['2h', '2g']] [Pair 134/166] vol=309.5 ų, spg=38, dims= 13.813 5.319 4.213: 1 WP choices. WP #1: spg=38, count=3, dof=15, n_wps=9, wyckoff=[['2b'], ['4c', '4c', '4c', '4c', '2b', '2a'], ['4c', '4c']] ID 389-20: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.533, -4.414, 0.171, 0.090 ID 390-23: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.651, -4.628, 0.134, 0.090 ID 391-32: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.548, -4.636, 0.147, 0.089 ID 392-42: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.553, -4.655, 0.110, 0.046 ID 393-58: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.711, -4.573, 0.169, 0.090 85.234, 0.114, 7.627, -35.4, 2.5s ID 394-63: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.618, -4.565, 0.099, 0.085 ID 395-67: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.650, -4.462, 0.137, 0.084 ID 396-100: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.619, -4.280, 0.172, 0.094 ID 397-101: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.531, -4.129, 0.221, 0.099 [Pair 135/166] vol=138.5 ų, spg=25, dims= 2.727 4.213 12.058: 1 WP choices. WP #1: spg=25, count=2, dof=15, n_wps=9, wyckoff=[['1b'], ['2h', '2h', '2g', '2g', '1d', '1a'], ['2h', '2g']] [Pair 136/166] vol=309.5 ų, spg=38, dims= 13.813 4.213 5.319: 1 WP choices. WP #1: spg=38, count=3, dof=15, n_wps=9, wyckoff=[['2b'], ['4c', '4c', '4c', '4c', '2b', '2a'], ['4c', '4c']] ID 398-5: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.671, -4.386, 0.094, 0.082 ID 399-18: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.731, -4.777, 0.066, 0.081 69.357, 0.414, 5.050, -28.1, 3.8s ID 400-20: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.687, -4.564, 0.055, 0.094 ID 401-23: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.829, -4.782, 0.067, 0.066 67.236, 0.449, 4.746, -27.2, 19.8s ID 402-37: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.818, -4.541, 0.061, 0.093 75.301, 0.309, 5.953, -30.8, 7.4s ID 403-42: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.811, -4.665, 0.006, 0.094 75.969, 0.296, 6.059, -31.2, 22.6s ID 404-47: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.865, -4.776, 0.022, 0.092 78.147, 0.256, 6.411, -32.2, 1.5s ID 405-50: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.786, -4.660, 0.003, 0.074 72.263, 0.363, 5.482, -29.5, 4.4s ID 406-63: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.744, -4.672, 0.020, 0.088 77.896, 0.260, 6.370, -32.0, 6.2s ID 407-67: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.840, -4.752, 0.077, 0.076 60.259, 0.557, 3.812, -24.0, 21.8s ID 408-73: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.698, -4.544, 0.007, 0.094 ID 409-83: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.735, -4.760, 0.031, 0.099 65.392, 0.479, 4.489, -26.3, 16.1s ID 410-89: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.811, -4.670, 0.003, 0.099 75.789, 0.300, 6.030, -31.1, 4.9s ID 411-97: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.853, -4.784, 0.040, 0.097 71.750, 0.372, 5.405, -29.2, 8.2s ID 412-100: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.656, -4.614, 0.052, 0.079 ID 413-101: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.863, -4.637, 0.026, 0.083 64.488, 0.493, 4.366, -25.9, 12.5s ID 414-109: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.875, -4.672, 0.001, 0.089 63.071, 0.515, 4.176, -25.3, 22.6s ID 415-112: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.820, -4.813, 0.001, 0.065 67.244, 0.449, 4.747, -27.2, 18.7s ID 416-116: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.845, -4.559, 0.004, 0.080 65.300, 0.480, 4.477, -26.3, 26.2s ID 417-119: * 30 18 38 Amm2 2.49 2b 4c 4c 4c 4c 2b 2a 4c 4c , vol=309.5 ų 0.633, -4.764, 0.011, 0.071 [Pair 137/166] vol=87.1 ų, spg=25, dims= 3.429 6.029 4.213: 1 WP choices. WP #1: spg=25, count=2, dof=15, n_wps=9, wyckoff=[['1b'], ['2h', '2h', '2g', '2g', '1d', '1a'], ['2h', '2g']] [Pair 138/166] vol=206.1 ų, spg=25, dims= 2.805 5.319 13.813: 1 WP choices. WP #1: spg=25, count=2, dof=15, n_wps=9, wyckoff=[['1b'], ['2h', '2h', '2g', '2g', '1d', '1a'], ['2h', '2g']] ID 418-17: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.564, -4.356, 0.013, 0.072 ID 419-32: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.464, -4.550, 0.040, 0.078 ID 420-33: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.498, -4.125, 0.034, 0.085 ID 421-47: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.570, -4.181, 0.003, 0.089 ID 422-50: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.525, -4.442, 0.004, 0.090 ID 423-65: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.525, -4.539, 0.028, 0.096 ID 424-74: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.572, -4.269, 0.017, 0.093 ID 425-75: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.475, -4.353, 0.005, 0.094 ID 426-85: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.530, -4.339, 0.031, 0.097 ID 427-87: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.488, -4.477, 0.016, 0.082 ID 428-90: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.510, -4.577, 0.049, 0.079 ID 429-94: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.448, -4.461, 0.009, 0.076 ID 430-103: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.522, -4.428, 0.034, 0.094 ID 431-107: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.593, -4.450, 0.005, 0.083 ID 432-116: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.549, -4.527, 0.008, 0.070 ID 433-121: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.561, -4.502, 0.007, 0.098 ID 434-143: * 15 18 25 Pmm2 1.87 1b 2h 2h 2g 2g 1d 1a 2h 2g , vol=206.1 ų 0.522, -4.633, 0.021, 0.089 Reached max attempt (10000); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 25.8s 2) Structure inference: 8h 6m 56.8s Total: 8h 19m 22.6s No acceptance; return best result in spg=164 Best inferred-SG score observed: -21.8829