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Lu7Pd2Te2_44
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLu7Pd2Te2
Crystal Systemorthorhombic
Input SG44
Solved SG44
R20.9986
Chi20.024
Rwp/Wr3.6761
Statusaccepted
Valid Structures848
Candidates86
Total Time7h 48m 13.3s
Search Details
Phase 1 SGs38
Phase 2 Pairs43
Refined Structures335
Refine Failures112
Reached maximum structure limit and Stop further generation.
Log Preview
ID 773-140: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.824, -4.239, 0.003, 0.073 [refine-failed] ID 774-141: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.778, -4.649, 0.038, 0.088 Refinement failed; continuing search without refined metrics. ID 775-143: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.911, -4.813, 0.026, 0.083 [refine-failed] ID 776-144: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.824, -4.968, 0.009, 0.090 87.455, 0.192, 13.560, -37.4, 6.9s ID 777-145: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.912, -4.940, 0.018, 0.068 66.753, 0.529, 7.900, -27.5, 6.2s ID 778-147: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.829, -4.118, 0.037, 0.083 64.803, 0.557, 7.446, -26.6, 12.3s Refinement failed; continuing search without refined metrics. ID 779-150: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.872, -4.671, 0.032, 0.058 [refine-failed] ID 780-153: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.833, -4.271, 0.026, 0.077 73.039, 0.437, 9.458, -30.5, 26.5s ID 781-155: * 22 20 5 C2 9.88 4c 4c 4c 2b 4c 4c , vol=568.9 ų 0.848, -4.826, 0.032, 0.076 83.889, 0.257, 12.477, -35.7, 1.6s [Pair 18/43] vol=568.6 ų, spg=44, dims= 3.895 15.350 9.510: 2 WP choices. WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['4d'], ['2b', '2a']] ID 782-3: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.913, -4.849, 0.043, 0.080 77.445, 0.367, 10.634, -32.6, 4.7s ID 783-4: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.937, -4.845, 0.035, 0.084 56.979, 0.657, 5.756, -23.0, 4.4s ID 784-5: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.993, -5.232, 0.002, 0.092 3.711, 0.999, 0.024, 0.0, 2.8s [best-energy-ok] ID 785-7: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.938, -5.072, 0.024, 0.089 71.684, 0.457, 9.111, -29.8, 5.2s Refinement failed; continuing search without refined metrics. ID 786-8: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.924, -4.477, 0.061, 0.073 [refine-failed] ID 787-9: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.886, -4.709, 0.032, 0.094 56.214, 0.666, 5.603, -22.6, 17.4s ID 788-10: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.770, -3.868, 0.012, 0.125 ID 789-13: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.927, -5.133, 0.002, 0.097 63.696, 0.572, 7.193, -26.1, 1.4s ID 790-14: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.724, -3.477, 0.001, 0.091 ID 791-19: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.866, -4.713, 0.040, 0.062 60.835, 0.609, 6.562, -24.7, 15.5s ID 792-20: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.232, 0.003, 0.078 3.676, 0.999, 0.024, 0.0, 2.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 793-24: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.895, -4.827, 0.030, 0.095 [refine-failed] ID 794-26: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.861, -4.951, 0.019, 0.068 64.906, 0.555, 7.469, -26.6, 6.7s ID 795-28: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.993, -5.233, 0.003, 0.077 3.712, 0.999, 0.024, 0.0, 2.9s ID 796-29: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.861, -4.603, 0.070, 0.080 71.863, 0.455, 9.156, -29.9, 6.1s ID 797-30: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.232, 0.003, 0.071 3.692, 0.999, 0.024, 0.0, 3.1s ID 798-31: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.871, -3.615, 0.022, 0.084 54.117, 0.691, 5.192, -21.6, 15.2s ID 799-35: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.933, -5.099, 0.004, 0.089 60.556, 0.613, 6.502, -24.6, 1.4s ID 800-37: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.940, -5.034, 0.023, 0.091 62.590, 0.586, 6.946, -25.5, 1.8s ID 801-38: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.993, -5.233, 0.003, 0.086 3.711, 0.999, 0.024, 0.0, 2.7s ID 802-41: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.802, -4.810, 0.049, 0.096 72.152, 0.450, 9.230, -30.0, 6.9s ID 803-42: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.817, -3.421, 0.029, 0.089 73.498, 0.430, 9.577, -30.7, 8.2s ID 804-43: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.233, 0.003, 0.083 3.691, 0.999, 0.024, 0.0, 2.5s ID 805-47: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.926, -5.038, 0.018, 0.054 13.682, 0.980, 0.332, -4.1, 4.5s ID 806-52: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.783, -4.715, 0.033, 0.090 65.363, 0.549, 7.575, -26.8, 6.1s ID 807-55: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.918, -5.071, 0.023, 0.089 77.839, 0.360, 10.742, -32.7, 11.4s ID 808-57: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.830, -3.677, 0.050, 0.099 65.462, 0.547, 7.598, -26.9, 45.4s ID 809-58: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.925, -4.832, 0.030, 0.075 58.382, 0.640, 6.043, -23.6, 1.9s ID 810-59: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.923, -5.133, 0.003, 0.075 64.109, 0.566, 7.287, -26.3, 1.5s ID 811-60: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.681, -3.727, 0.003, 0.136 ID 812-62: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.233, 0.003, 0.071 3.735, 0.999, 0.025, -0.0, 2.7s ID 813-63: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.913, -4.849, 0.042, 0.070 76.850, 0.376, 10.471, -32.3, 10.1s ID 814-64: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.940, -5.034, 0.023, 0.059 62.900, 0.582, 7.015, -25.7, 1.4s ID 815-69: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.886, -3.696, 0.039, 0.098 66.545, 0.532, 7.851, -27.4, 6.7s ID 816-70: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.775, -3.901, 0.059, 0.091 ID 817-71: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.720, -4.063, 0.038, 0.097 ID 818-74: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.657, -4.599, 0.072, 0.066 ID 819-75: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.806, -4.646, 0.061, 0.100 67.871, 0.514, 8.167, -28.0, 12.1s ID 820-76: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.233, 0.003, 0.090 3.691, 0.999, 0.024, 0.0, 2.5s ID 821-78: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.935, -4.845, 0.036, 0.059 58.394, 0.640, 6.046, -23.6, 15.3s ID 822-79: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.751, -4.616, 0.061, 0.086 ID 823-81: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.592, -4.427, 0.078, 0.068 ID 824-83: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.937, -5.034, 0.023, 0.068 65.349, 0.549, 7.571, -26.8, 1.5s ID 825-85: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.816, -4.505, 0.066, 0.094 68.097, 0.510, 8.222, -28.1, 54.2s ID 826-88: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.860, -3.787, 0.067, 0.191 56.552, 0.662, 5.670, -22.8, 37.6s Refinement failed; continuing search without refined metrics. ID 827-90: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.769, -4.780, 0.029, 0.079 [refine-failed] ID 828-92: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.796, -4.412, 0.059, 0.090 82.850, 0.275, 12.170, -35.2, 57.6s ID 829-94: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.837, -3.668, 0.017, 0.065 55.079, 0.680, 5.379, -22.1, 5.6s ID 830-95: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.832, -4.817, 0.049, 0.087 63.169, 0.579, 7.075, -25.8, 21.0s ID 831-97: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.785, -4.879, 0.023, 0.078 72.052, 0.452, 9.204, -30.0, 8.9s ID 832-99: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.858, -3.552, 0.030, 0.072 81.198, 0.304, 11.689, -34.4, 22.7s ID 833-101: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.805, -4.881, 0.026, 0.071 70.772, 0.471, 8.880, -29.4, 7.2s ID 834-102: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.992, -5.233, 0.003, 0.090 3.676, 0.999, 0.024, 0.0, 2.9s [best-energy-ok] ID 835-104: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.931, -5.133, 0.001, 0.088 63.215, 0.578, 7.085, -25.8, 1.5s Refinement failed; continuing search without refined metrics. ID 836-106: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.914, -5.001, 0.008, 0.084 [refine-failed] ID 837-107: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.936, -5.101, 0.006, 0.100 58.300, 0.641, 6.026, -23.6, 6.2s ID 838-108: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.845, -4.579, 0.067, 0.044 75.318, 0.401, 10.058, -31.5, 5.4s ID 839-109: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.734, -3.487, 0.033, 0.092 ID 840-113: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.922, -4.832, 0.029, 0.081 60.483, 0.614, 6.486, -24.6, 2.1s ID 841-115: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.893, -4.997, 0.011, 0.096 58.942, 0.633, 6.160, -23.9, 8.2s ID 842-116: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.925, -4.832, 0.029, 0.059 60.004, 0.620, 6.384, -24.3, 1.9s ID 843-117: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.935, -5.034, 0.022, 0.087 68.049, 0.511, 8.210, -28.1, 1.2s ID 844-118: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.805, -4.810, 0.048, 0.090 71.047, 0.467, 8.949, -29.5, 13.1s ID 845-119: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.949, -5.104, 0.010, 0.090 50.715, 0.728, 4.560, -20.1, 2.0s ID 846-120: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.937, -4.845, 0.035, 0.090 57.692, 0.649, 5.901, -23.3, 6.3s ID 847-121: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.925, -4.832, 0.029, 0.066 59.841, 0.622, 6.349, -24.3, 1.8s ID 848-123: * 22 14 44 Imm2 9.89 4d 4d 4d 2b 4d 2b 2a , vol=568.6 ų 0.790, -4.714, 0.033, 0.076 65.611, 0.545, 7.632, -27.0, 5.6s Metrics: Wr=3.6761, R2=0.9986, Chi2=0.0240, score=0.0226, accepted=True, E=-5.2326, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.6761, R2=0.9986, Chi2=0.0240 Best structure saved to 0510/cifs/Match_Lu7Pd2Te2_44.cif Accepted solution: spg=44, Wr=3.6761, R2=0.9986, Chi2=0.0240, score=0.0226, E=-5.2326, dE=0.0003, Good fit found early: spg=44, R2=0.9986, Chi2=0.0240, dE_global=0.0003. Stopping search after pair 18/43 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 08.7s 2) Structure inference: 7h 43m 04.6s Total: 7h 48m 13.3s Best solution: spg=44, Wr=3.6761, R2=0.9986, Chi2=0.0240, score=0.0226, E=-5.2326, dE=0.0003, Return best result in spg=44. Best inferred-SG score observed: 0.0226