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Ag2Ba2O2Se2Zn_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2Ba2O2Se2Zn
Crystal Systemorthorhombic
Input SG64
Solved SG64
R20.9989
Chi20.0186
Rwp/Wr3.237
Statusaccepted
Valid Structures510
Candidates48
Total Time7h 1m 15.7s
Search Details
Phase 1 SGs61
Phase 2 Pairs9
Refined Structures169
Refine Failures33
Reached maximum structure limit and Stop further generation.
Log Preview
ID 429-37: * 36 8 64 Cmce 6.49 8d 8f 8e 8d 4a , vol=763.7 ų 0.684, -1.668, 0.109, 0.080 ID 430-40: * 36 8 64 Cmce 6.49 8d 8f 8e 8d 4a , vol=763.7 ų 0.647, -1.947, 0.145, 0.089 ID 431-43: * 36 8 64 Cmce 6.49 8d 8f 8e 8d 4a , vol=763.7 ų 0.642, -1.948, 0.146, 0.077 ID 432-47: * 36 8 64 Cmce 6.49 8d 8f 8e 8d 4a , vol=763.7 ų 0.802, -1.730, 0.095, 0.160 63.467, 0.582, 7.144, -25.9, 50.9s ID 433-55: * 36 8 64 Cmce 6.49 8d 8f 8e 8d 4a , vol=763.7 ų 0.750, -1.550, 0.129, 0.240 WP #6: spg=64, count=1, dof=5, n_wps=5, wyckoff=[['8d'], ['8f'], ['8d'], ['8e'], ['4a']] ID 434-3: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.605, -1.383, 0.259, 0.082 ID 435-4: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.456, -1.959, 0.240, 0.083 ID 436-5: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.542, -1.791, 0.152, 0.182 ID 437-6: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.609, -1.694, 0.134, 0.098 ID 438-9: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.452, -1.957, 0.242, 0.475 ID 439-10: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.587, -1.695, 0.133, 0.072 ID 440-11: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.576, -1.694, 0.134, 0.056 ID 441-13: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.706, -0.874, 0.205, 0.095 ID 442-14: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.605, -1.383, 0.259, 0.089 ID 443-20: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.535, -1.793, 0.153, 0.094 ID 444-21: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.709, -0.965, 0.226, 0.040 ID 445-22: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.615, -1.695, 0.133, 0.095 ID 446-23: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.709, -1.371, 0.182, 0.091 ID 447-24: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.557, -0.838, 0.216, 0.098 ID 448-30: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.569, -1.995, 0.133, 0.049 ID 449-31: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.583, -1.350, 0.163, 0.072 ID 450-35: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.475, -1.669, 0.245, 0.073 ID 451-38: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.568, -1.638, 0.156, 0.135 ID 452-39: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.550, -1.335, 0.191, 0.082 ID 453-40: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.533, -1.793, 0.153, 0.080 ID 454-41: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.581, -1.629, 0.148, 0.119 ID 455-43: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.553, -1.335, 0.191, 0.066 ID 456-45: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.625, -1.640, 0.145, 0.095 ID 457-48: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.548, -1.562, 0.164, 0.087 ID 458-53: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.628, -1.589, 0.246, 0.072 ID 459-54: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.606, -0.851, 0.282, 0.059 ID 460-55: * 36 8 64 Cmce 6.49 8d 8f 8d 8e 4a , vol=763.7 ų 0.630, -1.699, 0.130, 0.091 WP #7: spg=64, count=1, dof=5, n_wps=5, wyckoff=[['8e'], ['8d'], ['8d'], ['8f'], ['4a']] ID 461-4: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.707, -3.601, 0.027, 0.051 ID 462-6: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.786, -3.616, 0.072, 0.161 70.963, 0.477, 8.931, -29.5, 2.3s ID 463-8: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.711, -3.665, 0.055, 0.098 ID 464-15: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.716, -3.667, 0.054, 0.043 ID 465-18: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.807, -3.227, 0.226, 0.053 69.531, 0.498, 8.574, -28.8, 4.6s ID 466-19: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.693, -3.596, 0.031, 0.376 ID 467-20: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.775, -3.609, 0.066, 0.088 ID 468-22: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.685, -3.054, 0.009, 0.055 ID 469-23: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.704, -3.599, 0.027, 0.135 ID 470-24: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.722, -3.664, 0.058, 0.206 ID 471-26: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.842, -3.654, 0.083, 0.080 68.592, 0.512, 8.344, -28.3, 1.7s ID 472-29: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.709, -3.600, 0.028, 0.096 ID 473-30: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.773, -3.613, 0.070, 0.190 ID 474-31: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.235, 0.564, 0.229, 0.080 ID 475-32: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.707, -3.600, 0.028, 0.115 ID 476-33: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.808, -3.227, 0.226, 0.076 75.510, 0.408, 10.112, -31.6, 4.1s ID 477-34: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.720, -3.078, 0.112, 0.061 ID 478-37: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.596, -3.062, 0.113, 0.050 ID 479-38: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.712, -3.321, 0.113, 0.080 ID 480-40: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.769, -3.609, 0.067, 0.085 ID 481-42: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.489, -1.345, 0.263, 0.062 ID 482-43: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.703, -3.597, 0.026, 0.243 ID 483-47: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.216, 1.034, 0.246, 0.100 ID 484-48: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.842, -3.463, 0.147, 0.069 57.898, 0.652, 5.945, -23.4, 19.8s ID 485-50: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.668, -2.629, 0.246, 0.057 ID 486-51: * 36 8 64 Cmce 6.49 8e 8d 8d 8f 4a , vol=763.7 ų 0.786, -3.616, 0.072, 0.161 70.963, 0.477, 8.931, -29.5, 2.2s WP #8: spg=64, count=1, dof=5, n_wps=5, wyckoff=[['8e'], ['8d'], ['8f'], ['8d'], ['4a']] ID 487-2: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.595, -3.455, 0.083, 0.095 ID 488-3: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.970, -4.303, 0.035, 0.088 6.747, 0.995, 0.081, -1.2, 4.0s [best-energy-ok] ID 489-4: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.971, -4.302, 0.035, 0.096 3.237, 0.999, 0.019, 0.2, 4.6s [best-energy-ok] ID 490-11: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.762, -3.615, 0.062, 0.079 ID 491-14: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.760, -3.616, 0.060, 0.082 ID 492-15: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.991, -4.456, 0.001, 0.070 3.237, 0.999, 0.019, 0.2, 4.0s [best-energy-ok] ID 493-18: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.841, -4.428, 0.018, 0.067 71.184, 0.474, 8.986, -29.6, 2.6s ID 494-19: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.743, -3.751, 0.044, 0.054 ID 495-20: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.744, -3.751, 0.045, 0.090 ID 496-22: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.643, -3.602, 0.066, 0.055 ID 497-24: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.656, -3.630, 0.161, 0.049 ID 498-26: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.798, -4.248, 0.057, 0.034 75.544, 0.408, 10.121, -31.6, 1.9s ID 499-30: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.650, -3.611, 0.148, 0.044 ID 500-31: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.747, -3.751, 0.046, 0.087 ID 501-35: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.564, -1.274, 0.281, 0.034 ID 502-36: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.970, -4.301, 0.035, 0.063 3.237, 0.999, 0.019, 0.2, 4.3s ID 503-40: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.991, -4.456, 0.000, 0.086 3.238, 0.999, 0.019, 0.2, 3.8s ID 504-41: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.596, -3.455, 0.084, 0.055 ID 505-44: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.766, -3.616, 0.062, 0.100 ID 506-47: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.746, -3.750, 0.046, 0.093 ID 507-48: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.970, -4.311, 0.032, 0.417 3.242, 0.999, 0.019, 0.2, 4.3s ID 508-50: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.643, -3.603, 0.064, 0.090 ID 509-51: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.970, -4.300, 0.036, 0.091 3.242, 0.999, 0.019, 0.2, 4.4s ID 510-55: * 36 8 64 Cmce 6.49 8e 8d 8f 8d 4a , vol=763.7 ų 0.746, -3.751, 0.044, 0.075 Metrics: Wr=3.2370, R2=0.9989, Chi2=0.0186, score=0.1999, accepted=True, E=-4.4555, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.2370, R2=0.9989, Chi2=0.0186 Best structure saved to 0510/cifs/Match_Ag2Ba2O2Se2Zn_64.cif Accepted solution: spg=64, Wr=3.2370, R2=0.9989, Chi2=0.0186, score=0.1999, E=-4.4555, dE=0.0002, Good fit found early: spg=64, R2=0.9989, Chi2=0.0186, dE_global=0.0002. Stopping search after pair 7/9 and 8 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 06.8s 2) Structure inference: 6h 53m 08.9s Total: 7h 1m 15.7s Best solution: spg=64, Wr=3.2370, R2=0.9989, Chi2=0.0186, score=0.1999, E=-4.4555, dE=0.0002, Return best result in spg=64. Best inferred-SG score observed: 0.1999