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Ag2Cs2Te4Zr_21
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2Cs2Te4Zr
Crystal Systemorthorhombic
Input SG21
Solved SG21
R20.9985
Chi20.016
Rwp/Wr3.8048
Statusaccepted
Valid Structures51
Candidates296
Total Time13m 00.5s
Search Details
Phase 1 SGs87
Phase 2 Pairs78
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
50 8 62 1388.2 0.0005 1530 25 0.302 15.588 6.679 13.334 51 3 60 1386.0 0.0031 393 25 0.320 9.422 9.436 15.591 52 2 17 1386.0 0.0040 504 17 0.333 9.436 9.422 15.591 53 7 63 1386.0 0.0042 528 16 0.337 9.422 9.436 15.591 54 2 17 1386.0 0.0040 552 17 0.349 9.436 15.591 9.422 55 3 12 1468.1 0.0105 491 8 0.351 14.110 13.334 8.962 60.530 56 3 36 1386.0 0.0042 588 16 0.355 9.422 9.436 15.591 57 3 12 1292.7 0.0130 453 9 0.364 7.424 22.314 8.292 70.220 58 2 5 1468.1 0.0105 576 8 0.380 14.110 13.334 8.962 60.530 59 2 17 1474.5 0.0023 644 29 0.398 4.718 20.050 15.588 60 1 61 1275.5 0.0256 136 23 0.402 15.588 6.142 13.322 61 1 61 1275.5 0.0256 136 23 0.402 6.142 13.322 15.588 62 1 61 1275.5 0.0256 136 23 0.402 13.322 15.588 6.142 63 2 17 1474.5 0.0023 688 29 0.412 15.588 20.050 4.718 64 2 5 1292.7 0.0130 708 9 0.455 7.424 22.314 8.292 70.220 65 8 62 1386.0 0.0030 1173 27 0.562 9.436 15.591 9.422 66 2 17 1275.5 0.0208 508 15 0.583 13.322 6.142 15.588 67 2 17 1275.5 0.0208 516 15 0.588 15.588 6.142 13.322 68 2 52 1275.5 0.0294 254 25 0.604 13.322 15.588 6.142 69 8 62 1386.0 0.0031 1377 27 0.621 15.591 9.422 9.436 70 3 60 1275.5 0.0287 382 23 0.706 15.588 6.142 13.322 71 3 60 1275.5 0.0263 431 25 0.753 6.142 13.322 15.588 72 2 17 1498.5 0.0181 612 26 0.853 15.606 3.584 26.791 73 2 17 1498.5 0.0181 748 26 0.944 3.584 26.791 15.606 74 2 17 1498.5 0.0181 796 26 0.973 15.606 26.791 3.584 75 8 62 1275.5 0.0131 1530 25 1.074 13.322 6.142 15.588 76 8 62 1275.5 0.0123 1530 28 1.104 15.588 6.142 13.322 77 8 62 1275.5 0.0262 1224 26 1.291 13.322 15.588 6.142 78 8 62 1498.5 0.0202 2142 18 1.400 26.791 3.584 15.606 [Pair 1/78] vol=693.9 ų, spg=21, dims= 6.677 15.588 6.667: 2 WP choices. WP #1: spg=21, count=12, dof=4, n_wps=5, wyckoff=[['4k'], ['2d', '2b'], ['8l'], ['2a']] ID 1-1: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.596, -3.120, 0.019, 0.075 ID 2-2: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.624, -3.215, 0.019, 0.272 ID 3-4: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.731, -2.592, 0.002, 0.498 ID 4-5: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.644, -3.177, 0.013, 0.084 ID 5-6: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.613, -2.821, 0.000, 0.060 ID 6-9: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.544, -1.743, 0.110, 0.071 ID 7-10: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.625, -3.224, 0.021, 0.077 ID 8-12: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.641, -3.178, 0.011, 0.077 ID 9-13: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.649, -3.178, 0.013, 0.076 ID 10-14: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.624, -3.224, 0.020, 0.086 ID 11-15: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.617, -2.820, 0.001, 0.089 ID 12-17: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.614, -3.166, 0.011, 0.372 ID 13-18: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.622, -3.225, 0.021, 0.048 ID 14-19: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.542, -2.758, 0.007, 0.264 ID 15-20: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.604, -2.821, 0.003, 0.078 ID 16-22: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.616, -3.225, 0.022, 0.088 ID 17-23: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.608, -2.821, 0.004, 0.065 ID 18-24: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.594, -2.807, 0.005, 0.087 ID 19-26: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.625, -3.225, 0.021, 0.040 ID 20-27: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.619, -3.167, 0.010, 0.235 ID 21-29: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.642, -3.177, 0.012, 0.068 ID 22-30: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.591, -2.817, 0.006, 0.086 ID 23-31: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.634, -3.223, 0.020, 0.087 ID 24-32: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.607, -2.797, 0.004, 0.115 ID 25-33: * 18 7 21 C222 5.18 4k 2d 2b 8l 2a , vol=693.9 ų 0.597, -3.120, 0.019, 0.043 WP #2: spg=21, count=12, dof=4, n_wps=5, wyckoff=[['2d', '2b'], ['4k'], ['8l'], ['2a']] ID 26-1: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.547, -2.865, 0.059, 0.080 ID 27-2: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.946, 0.000, 0.128 3.883, 0.998, 0.017, -0.1, 15.5s [best-energy-ok] ID 28-3: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.988, -3.945, 0.000, 0.149 3.882, 0.998, 0.017, -0.1, 3.5s [best-energy-ok] ID 29-4: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.947, 0.001, 0.095 3.805, 0.999, 0.016, -0.0, 3.5s [best-energy-ok] ID 30-5: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.057 3.805, 0.999, 0.016, -0.0, 3.3s [best-energy-ok] ID 31-6: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.947, 0.001, 0.076 3.805, 0.999, 0.016, -0.0, 3.7s [best-energy-ok] ID 32-9: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.488, -1.616, 0.124, 0.093 ID 33-10: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.002, 0.080 3.805, 0.999, 0.016, -0.0, 3.3s ID 34-12: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.096 3.805, 0.999, 0.016, -0.0, 3.5s ID 35-13: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.947, 0.001, 0.091 3.883, 0.998, 0.017, -0.1, 3.6s ID 36-14: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.060 3.805, 0.999, 0.016, -0.0, 3.1s ID 37-15: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.940, 0.003, 0.227 3.883, 0.998, 0.017, -0.1, 3.8s ID 38-17: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.002, 0.061 3.805, 0.999, 0.016, -0.0, 3.3s ID 39-18: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.947, 0.001, 0.073 3.883, 0.998, 0.017, -0.1, 3.4s ID 40-19: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.985, -3.939, 0.001, 0.228 3.884, 0.998, 0.017, -0.1, 3.7s ID 41-20: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.066 3.805, 0.999, 0.016, -0.0, 4.7s ID 42-22: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.087 3.883, 0.998, 0.017, -0.1, 3.9s ID 43-23: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.076 3.882, 0.998, 0.017, -0.1, 3.5s ID 44-24: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.946, 0.002, 0.143 3.805, 0.999, 0.016, -0.0, 3.7s ID 45-26: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.058 3.882, 0.998, 0.017, -0.1, 3.5s ID 46-27: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.988, -3.947, 0.002, 0.086 3.883, 0.998, 0.017, -0.1, 3.6s ID 47-29: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.000, 0.087 3.805, 0.999, 0.016, -0.0, 3.6s ID 48-30: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.001, 0.072 3.805, 0.999, 0.016, -0.0, 3.5s ID 49-31: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.989, -3.948, 0.000, 0.064 3.882, 0.998, 0.017, -0.1, 3.9s ID 50-32: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.988, -3.937, 0.003, 0.283 3.805, 0.999, 0.016, -0.0, 3.8s ID 51-33: * 18 7 21 C222 5.18 2d 2b 4k 8l 2a , vol=693.9 ų 0.541, -2.865, 0.060, 0.051 Metrics: Wr=3.8048, R2=0.9985, Chi2=0.0160, score=-0.0274, accepted=True, E=-3.9472, dE=0.0010 Early stop: excellent solution found. Final refinement results: Wr=3.8048, R2=0.9985, Chi2=0.0160 Best structure saved to 0510/cifs/Match_Ag2Cs2Te4Zr_21.cif Accepted solution: spg=21, Wr=3.8048, R2=0.9985, Chi2=0.0160, score=-0.0274, E=-3.9472, dE=0.0010, Good fit found early: spg=21, R2=0.9985, Chi2=0.0160, dE_global=0.0010. Stopping search after pair 1/78 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 30.7s 2) Structure inference: 7m 29.7s Total: 13m 00.5s Best solution: spg=21, Wr=3.8048, R2=0.9985, Chi2=0.0160, score=-0.0274, E=-3.9472, dE=0.0010, Return best result in spg=21. Best inferred-SG score observed: -0.0274