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NaNiO2_11
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaNiO2
Crystal Systemmonoclinic
Input SG11
Solved SG9
R20.9162
Chi21.1128
Rwp/Wr27.7653
Statusbest_result
Valid Structures1521
Candidates1188
Total Time17h 0m 01.1s
Search Details
Phase 1 SGs147
Phase 2 Pairs490
Refined Structures548
Refine Failures18
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1439-43: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.621, -4.356, 0.034, 0.085 ID 1440-46: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.586, -0.411, 0.223, 0.330 ID 1441-47: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.681, -4.236, 0.072, 0.062 ID 1442-48: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.594, -4.369, 0.061, 0.079 ID 1443-49: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.681, -4.330, 0.011, 0.081 ID 1444-50: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.677, -3.553, 0.139, 0.079 ID 1445-51: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.686, -4.265, 0.055, 0.071 ID 1446-52: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.704, -4.280, 0.053, 0.081 71.853, 0.439, 7.453, -29.6, 7.5s ID 1447-55: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.627, -4.355, 0.030, 0.081 ID 1448-57: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.794, -4.240, 0.085, 0.056 68.361, 0.492, 6.746, -28.0, 5.9s ID 1449-58: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.880, -4.009, 0.010, 0.087 65.957, 0.527, 6.280, -26.8, 5.1s ID 1450-59: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.675, -4.241, 0.042, 0.085 ID 1451-60: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.483, -4.330, 0.023, 0.074 ID 1452-61: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.517, -1.131, 0.115, 0.185 ID 1453-62: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.538, -4.224, 0.131, 0.086 ID 1454-64: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.628, -4.430, 0.008, 0.090 ID 1455-65: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.694, -4.307, 0.042, 0.074 ID 1456-66: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.441, -4.351, 0.031, 0.062 ID 1457-68: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.658, -4.316, 0.039, 0.061 ID 1458-69: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.629, -4.357, 0.034, 0.079 Refinement failed; continuing search without refined metrics. ID 1459-71: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.716, -4.241, 0.076, 0.063 [refine-failed] ID 1460-72: * 16 15 18 P21212 4.39 4c 4c 4c 4c , vol=171.8 ų 0.683, -4.159, 0.098, 0.073 [Pair 47/490] vol=171.8 ų, spg=9, dims= 3.192 5.052 10.655 89.980: 1 WP choices. WP #1: spg=9, count=15, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 1461-2: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.740, -4.564, 0.020, 0.062 65.313, 0.536, 6.158, -26.6, 14.0s [best-energy-ok] ID 1462-3: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.789, -3.599, 0.155, 0.067 56.160, 0.657, 4.553, -22.4, 7.3s ID 1463-4: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.796, -3.499, 0.142, 0.083 46.740, 0.762, 3.153, -18.2, 12.1s ID 1464-5: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.738, -4.563, 0.020, 0.077 65.031, 0.540, 6.105, -26.4, 9.2s [best-energy-ok] ID 1465-6: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.866, -4.574, 0.021, 0.092 30.035, 0.902, 1.302, -10.9, 9.0s [best-energy-ok] ID 1466-7: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.823, -3.676, 0.156, 0.047 38.973, 0.835, 2.193, -14.8, 14.2s ID 1467-9: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.870, -4.573, 0.021, 0.059 29.854, 0.903, 1.287, -10.8, 8.9s [best-energy-ok] ID 1468-10: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.633, -3.667, 0.151, 0.061 ID 1469-11: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.777, -3.671, 0.154, 0.087 ID 1470-12: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.660, -3.524, 0.152, 0.093 ID 1471-13: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.741, -3.647, 0.158, 0.096 ID 1472-14: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.832, -4.559, 0.019, 0.091 50.314, 0.725, 3.654, -19.8, 7.2s ID 1473-16: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.704, -2.493, 0.198, 0.089 ID 1474-17: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.866, -4.573, 0.021, 0.074 29.864, 0.903, 1.287, -10.8, 8.8s ID 1475-19: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.733, -2.496, 0.189, 0.215 ID 1476-21: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.664, -2.582, 0.011, 0.077 ID 1477-22: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.810, -4.561, 0.019, 0.085 54.248, 0.680, 4.248, -21.5, 6.0s ID 1478-23: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.742, -4.563, 0.019, 0.074 64.999, 0.541, 6.099, -26.4, 8.3s ID 1479-24: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.737, -4.562, 0.019, 0.088 65.506, 0.533, 6.194, -26.6, 7.7s ID 1480-25: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.745, -3.651, 0.160, 0.079 ID 1481-26: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.869, -4.573, 0.021, 0.068 29.779, 0.904, 1.280, -10.8, 9.0s [best-energy-ok] ID 1482-27: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.771, -4.532, 0.018, 0.078 65.111, 0.539, 6.120, -26.5, 7.3s ID 1483-28: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.733, -3.652, 0.153, 0.091 ID 1484-30: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.684, -2.332, 0.098, 0.066 ID 1485-31: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.721, -2.501, 0.197, 0.092 ID 1486-32: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.745, -4.562, 0.020, 0.082 64.748, 0.544, 6.052, -26.3, 7.8s ID 1487-33: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.729, -3.663, 0.152, 0.088 ID 1488-34: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.740, -4.563, 0.019, 0.088 65.164, 0.538, 6.130, -26.5, 8.3s ID 1489-35: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.748, -4.564, 0.020, 0.086 64.625, 0.546, 6.029, -26.2, 7.9s ID 1490-36: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.865, -4.571, 0.021, 0.082 28.262, 0.913, 1.153, -10.2, 9.4s [best-energy-ok] ID 1491-38: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.787, -4.532, 0.018, 0.095 66.421, 0.520, 6.368, -27.1, 6.6s ID 1492-39: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.867, -4.573, 0.021, 0.081 29.650, 0.904, 1.269, -10.8, 11.1s ID 1493-40: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.831, -4.558, 0.020, 0.091 50.378, 0.724, 3.663, -19.8, 6.8s ID 1494-41: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.783, -3.673, 0.152, 0.067 55.844, 0.661, 4.502, -22.2, 8.4s ID 1495-42: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.711, -3.654, 0.153, 0.067 ID 1496-43: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.868, -4.573, 0.021, 0.071 27.765, 0.916, 1.113, -10.0, 13.0s [best-energy-ok] ID 1497-45: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.752, -3.654, 0.155, 0.067 ID 1498-46: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.726, -3.653, 0.155, 0.094 ID 1499-47: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.740, -4.563, 0.020, 0.084 65.142, 0.539, 6.125, -26.5, 8.2s ID 1500-48: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.756, -4.565, 0.021, 0.081 63.586, 0.560, 5.836, -25.8, 6.2s ID 1501-49: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.795, -3.672, 0.155, 0.082 54.782, 0.674, 4.332, -21.8, 8.1s ID 1502-50: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.771, -3.642, 0.156, 0.095 ID 1503-52: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.784, -3.646, 0.160, 0.082 61.130, 0.594, 5.394, -24.6, 9.2s ID 1504-53: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.742, -4.562, 0.019, 0.090 64.953, 0.541, 6.090, -26.4, 7.9s ID 1505-54: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.632, -3.666, 0.151, 0.085 ID 1506-55: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.773, -3.673, 0.152, 0.078 Refinement failed; continuing search without refined metrics. ID 1507-56: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.868, -4.568, 0.020, 0.088 [refine-failed] ID 1508-57: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.753, -3.642, 0.155, 0.093 ID 1509-58: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.716, -3.670, 0.147, 0.091 ID 1510-60: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.847, -3.665, 0.158, 0.040 33.171, 0.880, 1.588, -12.3, 19.2s ID 1511-61: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.750, -3.673, 0.147, 0.063 ID 1512-62: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.668, 0.645, 0.144, 0.080 ID 1513-63: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.775, -4.564, 0.020, 0.080 60.942, 0.596, 5.361, -24.6, 5.9s ID 1514-64: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.870, -4.574, 0.022, 0.082 28.531, 0.911, 1.175, -10.3, 9.4s ID 1515-65: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.872, -4.574, 0.022, 0.083 29.005, 0.909, 1.214, -10.5, 25.9s ID 1516-66: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.873, -4.574, 0.022, 0.090 29.594, 0.905, 1.264, -10.7, 10.5s ID 1517-67: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.867, -4.573, 0.021, 0.096 29.695, 0.904, 1.273, -10.8, 16.0s ID 1518-68: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.739, -4.561, 0.018, 0.085 65.168, 0.538, 6.130, -26.5, 7.9s ID 1519-70: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.873, -4.573, 0.022, 0.084 29.772, 0.904, 1.279, -10.8, 10.5s ID 1520-71: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.742, -3.652, 0.156, 0.063 ID 1521-72: * 16 16 9 Cc 4.39 4a 4a 4a 4a , vol=171.8 ų 0.870, -4.573, 0.022, 0.067 29.940, 0.903, 1.294, -10.9, 12.4s Metrics: Wr=27.7653, R2=0.9162, Chi2=1.1128, score=-9.9545, accepted=False, E=-4.5729, dE=0.0179 Final refinement results: Wr=27.7653, R2=0.9162, Chi2=1.1128 Best structure saved to 0518/cifs/Match_NaNiO2_9.cif Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 19m 21.2s 2) Structure inference: 16h 40m 39.9s Total: 17h 0m 01.1s No acceptance; return best result in spg=8 Best inferred-SG score observed: -6.0004