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As4Eu3Pd4_47
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs4Eu3Pd4
Crystal Systemorthorhombic
Input SG47
Solved SG47
R20.7204
Chi22.9152
Rwp/Wr52.01
Statusbest_result
Valid Structures120
Candidates11
Total Time1h 7m 35.3s
Search Details
Phase 1 SGs54
Phase 2 Pairs6
Refined Structures70
Refine Failures2
More than one attempt reached and Stop further generation.
Log Preview
WP #1: spg=6, count=3, dof=22, n_wps=11, wyckoff=[['1b', '1b', '1a', '1a'], ['1b', '1b', '1a'], ['1b', '1b', '1a', '1a']] ID 38-2: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.914, -6.976, 0.025, 0.083 51.598, 0.725, 2.869, -20.1, 4.8s ID 39-5: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.581, -6.814, 0.022, 0.095 ID 40-10: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.800, -6.910, 0.045, 0.099 82.515, 0.296, 7.338, -34.0, 4.2s ID 41-14: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.682, -7.036, 0.038, 0.079 ID 42-15: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.730, -6.911, 0.022, 0.081 75.870, 0.405, 6.203, -31.0, 5.1s ID 43-16: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.722, -6.931, 0.042, 0.094 90.929, 0.145, 8.911, -37.9, 3.0s ID 44-17: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.703, -6.902, 0.037, 0.095 85.797, 0.239, 7.933, -35.5, 3.9s ID 45-20: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.582, -6.871, 0.025, 0.088 ID 46-22: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.816, -6.734, 0.021, 0.072 71.378, 0.473, 5.491, -28.9, 3.8s ID 47-23: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.672, -7.006, 0.018, 0.060 ID 48-26: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.870, -6.970, 0.035, 0.054 67.327, 0.531, 4.885, -27.1, 6.5s ID 49-27: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.912, -7.021, 0.016, 0.085 60.498, 0.622, 3.944, -24.1, 4.3s ID 50-28: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.620, -6.251, 0.005, 0.090 ID 51-31: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.800, -6.914, 0.057, 0.087 80.291, 0.334, 6.948, -33.0, 8.4s ID 52-35: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.627, -6.482, 0.004, 0.113 ID 53-36: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.581, -6.463, 0.017, 0.480 ID 54-37: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.747, -7.061, 0.013, 0.076 92.415, 0.117, 9.204, -38.6, 16.3s ID 55-41: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.709, -6.624, 0.043, 0.091 ID 56-44: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.818, -7.036, 0.032, 0.085 74.086, 0.433, 5.915, -30.2, 3.6s ID 57-45: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.747, -6.619, 0.033, 0.070 ID 58-46: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.785, -6.756, 0.032, 0.093 80.028, 0.338, 6.902, -32.9, 8.0s ID 59-47: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.749, -7.099, 0.023, 0.086 84.202, 0.267, 7.641, -34.8, 6.8s ID 60-49: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.825, -6.968, 0.033, 0.082 72.391, 0.458, 5.648, -29.4, 4.3s Refinement failed; continuing search without refined metrics. ID 61-50: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.777, -7.007, 0.056, 0.081 [refine-failed] ID 62-51: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.715, -7.088, 0.011, 0.077 93.627, 0.094, 9.447, -39.2, 11.5s ID 63-54: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.790, -6.835, 0.035, 0.083 84.638, 0.260, 7.720, -35.0, 12.8s ID 64-56: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.865, -7.010, 0.025, 0.089 66.442, 0.544, 4.758, -26.7, 4.0s ID 65-57: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.743, -6.938, 0.019, 0.075 82.336, 0.299, 7.306, -33.9, 3.4s ID 66-59: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.752, -6.832, 0.042, 0.075 83.549, 0.278, 7.523, -34.5, 2.5s ID 67-62: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.730, -7.093, 0.026, 0.079 83.129, 0.286, 7.447, -34.3, 4.1s ID 68-64: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.676, -7.081, 0.026, 0.087 ID 69-66: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.911, -6.580, 0.037, 0.092 54.077, 0.698, 3.152, -21.2, 5.3s ID 70-67: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.726, -6.499, 0.003, 0.076 ID 71-74: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.816, -7.156, 0.010, 0.090 66.225, 0.547, 4.727, -26.6, 7.1s ID 72-77: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.740, -7.143, 0.016, 0.096 82.493, 0.297, 7.334, -34.0, 9.0s ID 73-82: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.686, -7.136, 0.021, 0.093 ID 74-86: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.802, -7.143, 0.024, 0.075 78.065, 0.370, 6.568, -32.0, 4.3s ID 75-90: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.675, -7.136, 0.016, 0.097 ID 76-91: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.758, -6.628, 0.029, 0.087 ID 77-96: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.468, -7.072, 0.011, 0.075 ID 78-97: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.899, -7.139, 0.015, 0.083 60.490, 0.622, 3.943, -24.1, 14.2s ID 79-101: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.656, -7.046, 0.019, 0.062 ID 80-102: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.495, -6.717, 0.009, 0.076 ID 81-104: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.702, -7.036, 0.049, 0.084 91.382, 0.137, 8.999, -38.1, 25.2s ID 82-106: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.811, -6.912, 0.024, 0.086 74.973, 0.419, 6.058, -30.6, 3.1s ID 83-109: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.729, -7.047, 0.044, 0.080 87.193, 0.214, 8.193, -36.2, 4.5s ID 84-110: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.820, -7.105, 0.033, 0.057 66.572, 0.542, 4.776, -26.8, 23.7s ID 85-111: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.698, -6.836, 0.021, 0.075 ID 86-114: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.678, -6.852, 0.001, 0.083 ID 87-118: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.645, -7.019, 0.034, 0.072 ID 88-122: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.778, -6.918, 0.025, 0.080 79.078, 0.354, 6.739, -32.4, 4.6s ID 89-127: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.809, -6.781, 0.053, 0.063 82.564, 0.295, 7.347, -34.1, 18.5s ID 90-130: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.847, -7.156, 0.008, 0.093 60.965, 0.616, 4.006, -24.3, 11.2s ID 91-131: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.867, -7.008, 0.035, 0.083 70.182, 0.491, 5.308, -28.4, 3.9s ID 92-132: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.676, -6.948, 0.023, 0.053 ID 93-133: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.827, -6.878, 0.034, 0.086 75.345, 0.413, 6.118, -30.7, 3.1s ID 94-135: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.887, -7.031, 0.031, 0.095 62.289, 0.599, 4.181, -24.9, 4.4s ID 95-140: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.832, -7.099, 0.023, 0.092 62.883, 0.591, 4.262, -25.1, 5.9s ID 96-141: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.710, -6.639, 0.009, 0.453 ID 97-147: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.881, -7.096, 0.029, 0.069 54.972, 0.688, 3.257, -21.6, 5.3s ID 98-148: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.867, -7.208, 0.026, 0.090 60.234, 0.625, 3.910, -23.9, 7.8s ID 99-149: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.777, -7.010, 0.025, 0.098 82.918, 0.289, 7.410, -34.2, 4.0s ID 100-152: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.848, -6.883, 0.025, 0.082 69.171, 0.505, 5.156, -27.9, 5.1s ID 101-157: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.924, -6.836, 0.023, 0.086 13.120, 0.982, 0.186, -3.8, 8.8s ID 102-165: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.853, -6.987, 0.029, 0.092 62.955, 0.590, 4.271, -25.2, 11.1s ID 103-166: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.846, -6.872, 0.040, 0.088 65.828, 0.552, 4.670, -26.4, 5.5s ID 104-170: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.705, -7.175, 0.020, 0.070 87.946, 0.201, 8.335, -36.5, 3.4s ID 105-176: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.508, -6.990, 0.027, 0.065 ID 106-177: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.703, -7.054, 0.021, 0.079 88.862, 0.184, 8.510, -37.0, 14.0s ID 107-183: * 11 26 6 Pm 8.32 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.7 ų 0.848, -7.154, 0.031, 0.092 57.825, 0.654, 3.603, -22.9, 6.5s [Pair 5/6] vol=235.3 ų, spg=6, dims= 4.365 4.176 15.582 55.940: 1 WP choices. WP #1: spg=6, count=3, dof=22, n_wps=11, wyckoff=[['1b', '1b', '1a', '1a'], ['1b', '1b', '1a'], ['1b', '1b', '1a', '1a']] ID 108-1: * 11 26 6 Pm 8.34 1b 1b 1a 1a 1b 1b 1a 1b 1b 1a 1a , vol=235.3 ų 0.606, -6.925, 0.014, 0.086 [Pair 6/6] vol=941.4 ų, spg=63, dims= 8.358 25.822 4.362: 3 WP choices. WP #1: spg=63, count=1, dof=10, n_wps=7, wyckoff=[['8f', '4c', '4a'], ['8f', '4c'], ['8f', '8f']] WP #2: spg=63, count=1, dof=10, n_wps=7, wyckoff=[['8f', '8f'], ['8f', '4c'], ['8f', '4c', '4a']] WP #3: spg=63, count=1, dof=10, n_wps=6, wyckoff=[['8g', '8f'], ['8e', '4c'], ['8g', '8f']] ID 109-3: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.521, -1.828, 0.051, 0.313 ID 110-31: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.580, -6.017, 0.093, 0.096 ID 111-55: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.564, -5.945, 0.055, 0.072 ID 112-60: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.342, -4.035, 0.011, 0.091 ID 113-76: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.728, -5.364, 0.121, 0.034 ID 114-94: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.677, -5.393, 0.160, 0.098 ID 115-102: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.616, -5.716, 0.078, 0.089 ID 116-104: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.728, -5.867, 0.112, 0.055 ID 117-109: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.554, -5.828, 0.063, 0.098 ID 118-119: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.643, -5.995, 0.089, 0.077 ID 119-142: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.812, -5.931, 0.072, 0.090 95.256, 0.062, 9.779, -40.0, 24.4s ID 120-150: * 44 13 63 Cmcm 8.33 8g 8f 8e 4c 8g 8f , vol=941.4 ų 0.523, -1.251, 0.209, 0.155 More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.1s 2) Structure inference: 55m 05.1s Total: 1h 7m 35.3s No acceptance; return best result in spg=47 Best inferred-SG score observed: -20.3064