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NaO3V_72
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaO3V
Crystal Systemorthorhombic
Input SG72
Solved SG60
R20.9978
Chi20.0256
Rwp/Wr4.4841
Statusaccepted
Valid Structures482
Candidates351
Total Time3h 33m 07.7s
Search Details
Phase 1 SGs54
Phase 2 Pairs103
Refined Structures56
Refine Failures14
Reached maximum structure limit and Stop further generation.
Log Preview
Final refinement results: Wr=51.5110, R2=0.7130, Chi2=3.3771 Best structure saved to 0510/cifs/Match_NaO3V_60.cif WP #2: spg=60, count=2, dof=14, n_wps=6, wyckoff=[['4c', '4c'], ['8d', '8d', '8d'], ['8d']] ID 408-1: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.366, -5.917, 0.022, 0.078 ID 409-2: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.960, -6.659, 0.011, 0.099 4.484, 0.998, 0.026, -0.3, 3.3s [best-energy-ok] ID 410-3: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.909, -6.662, 0.016, 0.092 8.552, 0.992, 0.093, -2.0, 5.6s ID 411-5: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.683, -6.600, 0.012, 0.082 ID 412-6: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.377, -6.388, 0.017, 0.382 ID 413-7: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.558, -6.022, 0.030, 0.054 ID 414-9: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.946, -6.663, 0.014, 0.062 9.090, 0.991, 0.105, -2.2, 4.9s ID 415-12: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.907, -6.656, 0.016, 0.103 11.699, 0.985, 0.174, -3.2, 8.3s ID 416-13: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.483, -6.562, 0.016, 0.079 ID 417-14: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.694, -6.642, 0.014, 0.093 ID 418-15: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.955, -6.662, 0.013, 0.049 9.043, 0.991, 0.104, -2.2, 4.3s ID 419-16: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.939, -6.610, 0.006, 0.082 15.535, 0.974, 0.307, -4.8, 9.3s ID 420-17: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.604, -6.574, 0.013, 0.193 Refinement failed; continuing search without refined metrics. ID 421-18: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.928, -6.612, 0.002, 0.096 [refine-failed] ID 422-20: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.939, -6.617, 0.003, 0.050 15.732, 0.973, 0.315, -4.9, 11.0s ID 423-22: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.527, -6.618, 0.011, 0.073 ID 424-24: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.959, -6.661, 0.013, 0.086 4.486, 0.998, 0.026, -0.3, 4.4s ID 425-26: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.694, -6.601, 0.001, 0.095 ID 426-28: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.956, -6.661, 0.010, 0.096 4.485, 0.998, 0.026, -0.3, 3.8s ID 427-29: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.821, -6.655, 0.016, 0.069 58.279, 0.633, 4.323, -23.2, 10.4s ID 428-31: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.885, -6.659, 0.016, 0.068 28.252, 0.914, 1.016, -10.1, 17.0s ID 429-32: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.844, -6.519, 0.007, 0.116 67.118, 0.513, 5.734, -27.2, 17.1s ID 430-33: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.927, -6.662, 0.014, 0.061 8.044, 0.993, 0.082, -1.7, 4.7s ID 431-36: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.919, -5.656, 0.003, 0.100 50.604, 0.723, 3.259, -19.8, 6.9s Refinement failed; continuing search without refined metrics. ID 432-39: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.704, -6.603, 0.003, 0.074 [refine-failed] ID 433-42: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.886, -6.660, 0.016, 0.092 52.241, 0.705, 3.473, -20.5, 8.6s ID 434-43: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.473, -6.439, 0.012, 0.086 Refinement failed; continuing search without refined metrics. ID 435-44: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.874, -6.583, 0.003, 0.087 [refine-failed] ID 436-45: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.583, -5.948, 0.014, 0.079 ID 437-46: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.477, -6.341, 0.008, 0.058 ID 438-47: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.465, -6.416, 0.002, 0.130 ID 439-49: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.545, -6.628, 0.011, 0.062 ID 440-50: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.944, -6.509, 0.001, 0.076 15.035, 0.976, 0.288, -4.6, 15.4s ID 441-51: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.954, -6.663, 0.013, 0.059 8.081, 0.993, 0.083, -1.8, 6.7s ID 442-52: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.446, -6.327, 0.007, 0.099 ID 443-53: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.661, -6.595, 0.017, 0.092 ID 444-54: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.389, -6.176, 0.029, 0.196 ID 445-55: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.855, -6.658, 0.017, 0.070 56.587, 0.654, 4.075, -22.5, 6.5s ID 446-56: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.543, -3.563, 0.008, 0.331 ID 447-57: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.716, -6.602, 0.005, 0.082 87.558, 0.171, 9.758, -36.7, 26.5s ID 448-59: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.377, -5.967, 0.046, 0.096 Refinement failed; continuing search without refined metrics. ID 449-60: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.842, -6.582, 0.005, 0.093 [refine-failed] ID 450-61: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.953, -6.662, 0.012, 0.094 8.760, 0.992, 0.098, -2.0, 11.5s ID 451-64: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.462, -6.419, 0.001, 0.095 ID 452-65: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.951, -6.662, 0.015, 0.084 8.990, 0.991, 0.103, -2.1, 6.0s ID 453-67: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.936, -6.616, 0.007, 0.094 14.673, 0.977, 0.274, -4.5, 9.8s ID 454-68: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.915, -6.662, 0.016, 0.089 9.143, 0.991, 0.106, -2.2, 6.5s ID 455-69: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.509, -6.318, 0.011, 0.072 ID 456-70: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.725, -6.604, 0.005, 0.097 83.460, 0.247, 8.866, -34.8, 9.4s ID 457-71: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.949, -6.586, 0.003, 0.090 17.327, 0.968, 0.382, -5.6, 36.7s ID 458-74: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.528, -6.615, 0.011, 0.089 ID 459-75: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.781, -5.953, 0.028, 0.072 74.263, 0.404, 7.019, -30.5, 9.7s ID 460-77: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.408, -6.421, 0.022, 0.075 ID 461-79: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.961, -6.658, 0.011, 0.068 4.484, 0.998, 0.026, -0.3, 4.1s [best-energy-ok] ID 462-80: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.398, -5.600, 0.030, 0.056 ID 463-81: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.957, -6.658, 0.009, 0.071 6.536, 0.995, 0.054, -1.1, 4.1s ID 464-82: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.915, -6.660, 0.016, 0.072 7.035, 0.995, 0.063, -1.3, 5.5s Refinement failed; continuing search without refined metrics. ID 465-84: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.866, -6.580, 0.004, 0.077 [refine-failed] ID 466-85: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.939, -6.615, 0.003, 0.082 15.695, 0.973, 0.314, -4.9, 10.8s ID 467-87: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.699, -6.500, 0.019, 0.076 ID 468-88: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.850, -6.655, 0.015, 0.084 58.154, 0.634, 4.304, -23.2, 3.8s Refinement failed; continuing search without refined metrics. ID 469-89: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.787, -6.483, 0.002, 0.094 [refine-failed] ID 470-90: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.509, -3.128, 0.048, 0.127 ID 471-91: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.725, -6.592, 0.009, 0.074 81.536, 0.281, 8.462, -33.9, 14.2s ID 472-92: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.951, -6.663, 0.014, 0.059 7.093, 0.995, 0.064, -1.4, 4.2s ID 473-93: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.507, -6.333, 0.002, 0.084 ID 474-97: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.954, -6.662, 0.011, 0.096 5.896, 0.996, 0.044, -0.9, 4.6s ID 475-98: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.711, -5.949, 0.038, 0.076 Refinement failed; continuing search without refined metrics. ID 476-101: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.832, -6.579, 0.005, 0.070 [refine-failed] ID 477-102: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.404, -5.904, 0.023, 0.496 ID 478-107: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.930, -6.663, 0.014, 0.082 8.532, 0.992, 0.093, -1.9, 9.5s ID 479-110: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.577, -6.623, 0.010, 0.091 ID 480-111: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.375, -5.967, 0.046, 0.093 ID 481-113: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.473, -6.440, 0.010, 0.093 ID 482-116: * 40 17 60 Pbcn 2.56 4c 4c 8d 8d 8d 8d , vol=632.9 ų 0.541, -6.619, 0.013, 0.071 Metrics: Wr=4.4841, R2=0.9978, Chi2=0.0256, score=-0.3020, accepted=True, E=-6.6583, dE=0.0051 Early stop: excellent solution found. Final refinement results: Wr=4.4841, R2=0.9978, Chi2=0.0256 Best structure saved to 0510/cifs/Match_NaO3V_60.cif Accepted solution: spg=60, Wr=4.4841, R2=0.9978, Chi2=0.0256, score=-0.3020, E=-6.6583, dE=0.0051, Good fit found early: spg=60, R2=0.9978, Chi2=0.0256, dE_global=0.0051. Stopping search after pair 6/103 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 25.0s 2) Structure inference: 3h 22m 42.7s Total: 3h 33m 07.7s Best solution: spg=60, Wr=4.4841, R2=0.9978, Chi2=0.0256, score=-0.3020, E=-6.6583, dE=0.0051, Return best result in spg=60. Best inferred-SG score observed: -0.3020