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Ag2BaKTe4_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2BaKTe4
Crystal Systemtetragonal
Input SG107
Solved SG8
R20.9984
Chi20.0193
Rwp/Wr3.9667
Statusaccepted
Valid Structures1319
Candidates707
Total Time8h 5m 26.6s
Search Details
Phase 1 SGs105
Phase 2 Pairs224
Refined Structures413
Refine Failures66
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1242-39: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.889, -2.975, 0.017, 0.087 [refine-failed] ID 1243-40: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.964, -2.972, 0.024, 0.050 11.080, 0.987, 0.151, -3.0, 16.6s ID 1244-45: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.808, -2.818, 0.015, 0.090 76.658, 0.391, 7.214, -31.5, 2.7s ID 1245-46: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.917, -3.078, 0.017, 0.095 22.912, 0.946, 0.644, -7.9, 38.9s ID 1246-47: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.753, -2.681, 0.027, 0.098 Refinement failed; continuing search without refined metrics. ID 1247-49: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.892, -2.976, 0.018, 0.097 [refine-failed] ID 1248-50: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.869, -2.869, 0.020, 0.082 66.013, 0.548, 5.349, -26.7, 10.8s ID 1249-53: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.921, -2.958, 0.023, 0.084 11.763, 0.986, 0.170, -3.3, 7.2s ID 1250-54: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.860, -3.062, 0.023, 0.048 66.680, 0.539, 5.458, -27.0, 6.7s ID 1251-58: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.964, -2.969, 0.024, 0.074 5.767, 0.997, 0.041, -0.8, 33.3s ID 1252-59: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.585, -2.803, 0.028, 0.094 ID 1253-62: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.608, -2.712, 0.026, 0.052 ID 1254-65: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.762, -2.823, 0.015, 0.098 ID 1255-70: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.960, -2.947, 0.018, 0.075 5.393, 0.997, 0.036, -0.7, 7.7s ID 1256-75: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.940, -2.942, 0.012, 0.088 5.416, 0.997, 0.036, -0.7, 7.3s Refinement failed; continuing search without refined metrics. ID 1257-76: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.905, -3.076, 0.016, 0.079 [refine-failed] ID 1258-77: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.646, -2.672, 0.016, 0.057 ID 1259-78: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.911, -2.972, 0.020, 0.075 52.929, 0.710, 3.439, -20.8, 21.3s ID 1260-87: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.567, -2.819, 0.019, 0.095 ID 1261-88: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.608, -2.805, 0.021, 0.078 ID 1262-91: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.749, -2.839, 0.016, 0.096 81.254, 0.316, 8.104, -33.6, 37.6s ID 1263-93: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.880, -2.930, 0.017, 0.087 61.621, 0.606, 4.661, -24.7, 6.5s ID 1264-94: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.769, -2.865, 0.033, 0.084 76.075, 0.400, 7.104, -31.3, 5.2s ID 1265-95: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.829, -2.832, 0.018, 0.098 75.676, 0.406, 7.030, -31.1, 9.1s ID 1266-98: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.864, -2.869, 0.020, 0.077 69.938, 0.493, 6.004, -28.4, 7.5s ID 1267-101: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.815, -2.823, 0.018, 0.097 75.581, 0.408, 7.012, -31.0, 6.4s ID 1268-103: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.961, -2.971, 0.025, 0.081 6.677, 0.995, 0.055, -1.2, 50.0s ID 1269-104: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.713, -2.802, 0.032, 0.093 ID 1270-106: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.781, -2.822, 0.015, 0.086 75.878, 0.403, 7.067, -31.2, 4.2s ID 1271-116: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.830, -2.926, 0.027, 0.092 67.933, 0.522, 5.665, -27.5, 24.7s ID 1272-117: * 16 18 8 Cm 5.73 2a 2a 2a 2a 4b 4b , vol=522.7 ų 0.860, -2.865, 0.023, 0.065 70.667, 0.482, 6.130, -28.8, 5.1s WP #4: spg=8, count=3, dof=14, n_wps=6, wyckoff=[['4b'], ['2a'], ['2a'], ['4b', '2a', '2a']] ID 1273-2: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.857, -2.704, 0.014, 0.067 50.917, 0.731, 3.182, -19.9, 49.2s ID 1274-3: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.801, -3.305, 0.003, 0.067 80.281, 0.332, 7.911, -33.2, 8.9s [best-energy-ok] ID 1275-4: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.790, -3.304, 0.004, 0.083 81.428, 0.313, 8.139, -33.7, 11.3s ID 1276-5: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.866, -3.022, 0.019, 0.091 69.227, 0.503, 5.883, -28.1, 12.1s ID 1277-8: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.801, -3.305, 0.003, 0.076 79.729, 0.341, 7.803, -32.9, 43.2s [best-energy-ok] ID 1278-9: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.531, -3.187, 0.016, 0.079 Refinement failed; continuing search without refined metrics. ID 1279-10: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.897, -2.681, 0.025, 0.089 [refine-failed] ID 1280-17: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.987, -3.398, 0.000, 0.080 3.967, 0.998, 0.019, -0.1, 12.4s [best-energy-ok] ID 1281-20: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.792, -3.305, 0.002, 0.089 81.402, 0.313, 8.134, -33.7, 14.0s ID 1282-22: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.878, -2.678, 0.024, 0.070 57.519, 0.657, 4.061, -22.8, 28.9s ID 1283-26: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.758, -3.303, 0.003, 0.080 84.021, 0.268, 8.666, -34.9, 17.8s ID 1284-27: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.748, -3.326, 0.005, 0.076 79.635, 0.343, 7.785, -32.9, 40.0s ID 1285-32: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.648, -3.310, 0.013, 0.081 ID 1286-37: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.680, -3.054, 0.024, 0.060 ID 1287-44: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.757, -3.291, 0.006, 0.074 86.911, 0.217, 9.272, -36.3, 9.2s ID 1288-45: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.757, -3.024, 0.027, 0.078 84.741, 0.256, 8.815, -35.3, 10.2s ID 1289-47: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.878, -3.038, 0.016, 0.071 54.486, 0.692, 3.644, -21.5, 24.6s ID 1290-48: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.784, -3.065, 0.025, 0.097 78.426, 0.363, 7.550, -32.3, 29.1s ID 1291-49: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.863, -3.122, 0.019, 0.073 61.227, 0.611, 4.602, -24.5, 59.0s ID 1292-50: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.887, -2.680, 0.025, 0.073 52.433, 0.715, 3.375, -20.6, 39.7s ID 1293-53: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.638, -3.081, 0.029, 0.096 ID 1294-54: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.575, -3.104, 0.020, 0.090 ID 1295-55: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.855, -3.312, 0.009, 0.087 69.566, 0.498, 5.941, -28.3, 11.2s ID 1296-56: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.911, -2.709, 0.013, 0.075 14.115, 0.979, 0.245, -4.2, 29.5s ID 1297-63: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.873, -2.711, 0.019, 0.065 50.673, 0.734, 3.152, -19.8, 23.3s ID 1298-65: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.827, -3.044, 0.019, 0.083 75.350, 0.412, 6.969, -30.9, 9.8s ID 1299-68: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.818, -2.859, 0.025, 0.077 65.875, 0.550, 5.327, -26.6, 6.4s ID 1300-71: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.975, -3.395, 0.001, 0.093 4.024, 0.998, 0.020, -0.1, 14.0s ID 1301-72: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.819, -3.303, 0.003, 0.065 76.554, 0.393, 7.194, -31.5, 19.3s ID 1302-75: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.731, -2.807, 0.033, 0.067 ID 1303-76: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.824, -2.859, 0.024, 0.073 65.597, 0.554, 5.282, -26.5, 8.5s ID 1304-77: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.724, -3.102, 0.025, 0.072 79.987, 0.337, 7.854, -33.1, 42.0s ID 1305-83: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.811, -3.072, 0.026, 0.091 78.079, 0.368, 7.483, -32.2, 7.2s ID 1306-86: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.838, -3.084, 0.017, 0.083 77.630, 0.375, 7.398, -32.0, 22.9s ID 1307-89: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.826, -3.046, 0.018, 0.092 71.031, 0.477, 6.193, -28.9, 42.9s ID 1308-91: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.652, -2.733, 0.025, 0.059 ID 1309-92: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.885, -3.346, 0.005, 0.089 54.859, 0.688, 3.694, -21.7, 6.4s ID 1310-94: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.761, -3.301, 0.004, 0.091 83.556, 0.276, 8.570, -34.7, 13.7s ID 1311-95: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.570, -3.188, 0.016, 0.091 ID 1312-99: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.871, -3.322, 0.007, 0.083 69.356, 0.501, 5.905, -28.2, 7.8s ID 1313-101: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.816, -3.082, 0.018, 0.088 80.418, 0.330, 7.939, -33.3, 3.6s ID 1314-109: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.987, -3.400, 0.002, 0.081 4.037, 0.998, 0.020, -0.1, 5.1s Refinement failed; continuing search without refined metrics. ID 1315-113: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.871, -3.032, 0.015, 0.085 [refine-failed] ID 1316-116: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.683, -3.112, 0.032, 0.072 Refinement failed; continuing search without refined metrics. ID 1317-117: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.803, -3.322, 0.004, 0.073 [refine-failed] Refinement failed; continuing search without refined metrics. ID 1318-118: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.940, -2.669, 0.021, 0.092 [refine-failed] ID 1319-119: * 16 18 8 Cm 5.73 4b 2a 2a 4b 2a 2a , vol=522.7 ų 0.758, -3.102, 0.027, 0.088 74.514, 0.425, 6.816, -30.5, 32.4s Metrics: Wr=3.9667, R2=0.9984, Chi2=0.0193, score=-0.0930, accepted=True, E=-3.3981, dE=0.0023 Early stop: excellent solution found. Final refinement results: Wr=3.9667, R2=0.9984, Chi2=0.0193 Best structure saved to 0510/cifs/Match_Ag2BaKTe4_8.cif Accepted solution: spg=8, Wr=3.9667, R2=0.9984, Chi2=0.0193, score=-0.0930, E=-3.3981, dE=0.0023, Good fit found early: spg=8, R2=0.9984, Chi2=0.0193, dE_global=0.0023. Stopping search after pair 27/224 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 26.7s 2) Structure inference: 7h 57m 59.9s Total: 8h 5m 26.6s Best solution: spg=8, Wr=3.9667, R2=0.9984, Chi2=0.0193, score=-0.0930, E=-3.3981, dE=0.0023, Return best result in spg=8. Best inferred-SG score observed: -0.0930