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Eu2GeZn3_69
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEu2GeZn3
Crystal Systemorthorhombic
Input SG69
Solved SG25
R20.9986
Chi20.0192
Rwp/Wr3.7657
Statusaccepted
Valid Structures108
Candidates1679
Total Time40m 17.7s
Search Details
Phase 1 SGs158
Phase 2 Pairs746
Refined Structures34
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1a'], ['1b'], ['1d', '1d', '1b']] ID 30-2: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.307, -2.551, 0.234, 0.080 ID 31-3: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.508, -2.611, 0.225, 0.079 ID 32-4: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.307, -2.557, 0.233, 0.094 ID 33-6: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.501, -2.608, 0.226, 0.098 ID 34-7: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.490, -2.601, 0.226, 0.095 ID 35-10: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.278, -2.552, 0.234, 0.089 ID 36-11: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.278, -2.552, 0.234, 0.082 ID 37-13: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.503, -2.609, 0.226, 0.063 ID 38-15: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.484, -2.603, 0.227, 0.086 ID 39-16: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.280, -2.549, 0.234, 0.097 ID 40-18: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.307, -2.551, 0.234, 0.080 ID 41-24: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.492, -2.605, 0.227, 0.081 [Pair 3/746] vol=137.0 ų, spg=25, dims= 4.574 3.801 7.881: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1c'], ['1c'], ['1d', '1d', '1c']] ID 42-2: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.213, -2.649, 0.268, 0.056 ID 43-4: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.485, 1.459, 0.019, 0.098 ID 44-6: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.439, -0.398, 0.114, 0.152 ID 45-7: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.371, -0.347, 0.162, 0.075 ID 46-11: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.364, -1.048, 0.122, 0.095 ID 47-14: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.430, -0.348, 0.116, 0.086 ID 48-15: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.229, -2.860, 0.258, 0.093 ID 49-18: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.476, 2.480, 0.069, 0.274 ID 50-23: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.290, 0.590, 0.222, 0.181 ID 51-24: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.426, -0.280, 0.171, 0.095 ID 52-32: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.214, -2.751, 0.279, 0.072 ID 53-35: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.225, 1.522, 0.056, 0.088 ID 54-37: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.485, 1.459, 0.020, 0.156 ID 55-39: * 6 9 25 Pmm2 6.94 1d 1c 1c 1d 1d 1c , vol=137.0 ų 0.214, -2.751, 0.279, 0.096 WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1a'], ['1a'], ['1c', '1b', '1b']] ID 56-2: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.679, -4.644, 0.033, 0.089 ID 57-3: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.446, -4.798, 0.052, 0.082 ID 58-7: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.835, -4.617, 0.063, 0.098 62.208, 0.605, 5.249, -25.0, 9.6s ID 59-8: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.672, -4.645, 0.033, 0.094 ID 60-10: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.447, -4.797, 0.051, 0.100 ID 61-11: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.450, -4.797, 0.051, 0.082 ID 62-13: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.443, -4.797, 0.051, 0.096 ID 63-14: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.443, -4.798, 0.051, 0.077 ID 64-18: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.349, -4.213, 0.128, 0.094 ID 65-21: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.673, -4.645, 0.033, 0.079 ID 66-22: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.661, -4.645, 0.033, 0.095 ID 67-23: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.658, -4.645, 0.033, 0.086 ID 68-24: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.858, -4.617, 0.063, 0.094 19.564, 0.961, 0.519, -6.5, 6.0s ID 69-26: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.443, -4.797, 0.052, 0.093 ID 70-28: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.669, -4.644, 0.034, 0.096 ID 71-29: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.847, -4.618, 0.063, 0.076 21.653, 0.952, 0.636, -7.4, 15.8s ID 72-30: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.449, -4.798, 0.051, 0.089 ID 73-32: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.334, -4.213, 0.127, 0.082 ID 74-34: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.701, -4.644, 0.034, 0.096 87.815, 0.213, 10.460, -36.9, 5.4s ID 75-37: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.443, -4.797, 0.052, 0.087 ID 76-38: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.690, -4.644, 0.034, 0.092 ID 77-39: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.445, -4.798, 0.051, 0.081 ID 78-40: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.828, -4.617, 0.064, 0.100 62.763, 0.598, 5.343, -25.3, 2.2s ID 79-41: * 6 9 25 Pmm2 6.94 1d 1a 1a 1c 1b 1b , vol=137.0 ų 0.657, 0.371, 0.018, 0.372 WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1a'], ['1b'], ['1d', '1d', '1b']] ID 80-2: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.089 3.804, 0.999, 0.020, -0.0, 1.9s [best-energy-ok] ID 81-3: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.232, 0.002, 0.092 3.823, 0.999, 0.020, -0.0, 2.0s ID 82-4: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.088 3.766, 0.999, 0.019, -0.0, 2.3s [best-energy-ok] ID 83-6: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.002, 0.096 3.813, 0.999, 0.020, -0.0, 2.4s ID 84-7: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.002, 0.096 3.816, 0.999, 0.020, -0.0, 2.8s ID 85-9: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.232, 0.002, 0.190 3.798, 0.999, 0.020, -0.0, 2.3s ID 86-10: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.792, -4.947, 0.025, 0.055 72.707, 0.460, 7.171, -29.8, 1.7s ID 87-11: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.087 3.806, 0.999, 0.020, -0.0, 2.6s ID 88-13: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.002, 0.095 3.815, 0.999, 0.020, -0.0, 2.5s ID 89-14: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.088 3.794, 0.999, 0.020, -0.0, 2.3s ID 90-15: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.075 3.816, 0.999, 0.020, -0.0, 2.4s ID 91-16: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.077 3.854, 0.998, 0.020, -0.0, 2.2s ID 92-18: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.232, 0.002, 0.191 3.810, 0.999, 0.020, -0.0, 2.3s ID 93-23: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.052 3.781, 0.999, 0.019, -0.0, 2.1s ID 94-24: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.799, -4.947, 0.026, 0.069 72.278, 0.467, 7.086, -29.6, 1.8s ID 95-25: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.002, 0.069 3.811, 0.999, 0.020, -0.0, 2.2s ID 96-26: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.232, 0.002, 0.092 3.800, 0.999, 0.020, -0.0, 2.7s ID 97-27: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.056 3.780, 0.999, 0.019, -0.0, 2.3s ID 98-28: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.070 3.824, 0.999, 0.020, -0.0, 2.5s ID 99-30: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.098 3.801, 0.999, 0.020, -0.0, 2.3s ID 100-32: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.076 3.819, 0.999, 0.020, -0.0, 2.4s ID 101-33: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.752, -4.841, 0.029, 0.092 78.158, 0.376, 8.286, -32.4, 1.4s ID 102-34: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.050 3.816, 0.999, 0.020, -0.0, 2.5s ID 103-35: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.811, -4.948, 0.026, 0.079 71.590, 0.477, 6.952, -29.3, 1.7s ID 104-36: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.078 3.865, 0.998, 0.020, -0.1, 2.2s ID 105-37: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.085 3.796, 0.999, 0.020, -0.0, 10.2s ID 106-38: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.098 3.807, 0.999, 0.020, -0.0, 2.4s ID 107-39: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.068 3.800, 0.999, 0.020, -0.0, 2.6s ID 108-42: * 6 9 25 Pmm2 6.94 1c 1a 1b 1d 1d 1b , vol=137.0 ų 0.993, -5.233, 0.003, 0.097 3.824, 0.999, 0.020, -0.0, 2.4s Metrics: Wr=3.7657, R2=0.9986, Chi2=0.0192, score=-0.0123, accepted=True, E=-5.2328, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.7657, R2=0.9986, Chi2=0.0192 Best structure saved to 0510/cifs/Match_Eu2GeZn3_25.cif Accepted solution: spg=25, Wr=3.7657, R2=0.9986, Chi2=0.0192, score=-0.0123, E=-5.2328, dE=0.0004, Good fit found early: spg=25, R2=0.9986, Chi2=0.0192, dE_global=0.0004. Stopping search after pair 3/746 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 18.8s 2) Structure inference: 27m 59.0s Total: 40m 17.7s Best solution: spg=25, Wr=3.7657, R2=0.9986, Chi2=0.0192, score=-0.0123, E=-5.2328, dE=0.0004, Return best result in spg=25. Best inferred-SG score observed: -0.0123