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Ga2Mn6Sn4Zr_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa2Mn6Sn4Zr
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9988
Chi20.0258
Rwp/Wr3.3423
Statusaccepted
Valid Structures17
Candidates244
Total Time12m 24.5s
Search Details
Phase 1 SGs116
Phase 2 Pairs152
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
104 1 55 537.1 0.0409 72 12 0.732 9.207 3.253 17.933 105 1 55 537.1 0.0409 72 12 0.732 3.253 9.207 17.933 106 1 58 537.1 0.0409 72 12 0.732 9.207 3.253 17.933 107 1 58 537.1 0.0409 72 12 0.732 3.253 9.207 17.933 108 3 71 459.6 0.0198 167 11 0.742 2.774 9.207 17.990 109 3 71 459.6 0.0198 175 11 0.759 2.774 17.990 9.207 110 1 38 458.1 0.0396 103 11 0.767 17.933 2.774 9.207 111 2 65 537.1 0.0409 81 12 0.776 17.933 9.207 3.253 112 1 42 942.0 0.0403 106 5 0.794 35.867 2.852 9.207 113 1 55 538.2 0.0222 138 13 0.824 6.507 17.976 4.601 114 1 55 538.2 0.0222 138 13 0.824 17.976 6.507 4.601 115 1 25 325.8 0.0285 95 27 0.832 4.604 17.933 3.946 116 2 65 458.1 0.0396 123 11 0.838 2.774 9.207 17.933 117 1 38 538.2 0.0222 145 13 0.844 4.601 6.507 17.976 118 2 65 538.2 0.0222 148 13 0.853 6.507 17.976 4.601 119 1 38 537.1 0.0409 120 12 0.945 3.253 17.933 9.207 120 1 35 458.1 0.0396 157 11 0.947 9.207 2.774 17.933 121 1 42 942.0 0.0403 163 5 0.985 9.207 35.867 2.852 122 1 35 458.1 0.0396 171 11 0.988 2.774 9.207 17.933 123 2 65 537.1 0.0409 145 12 1.039 9.207 17.933 3.253 124 1 38 537.1 0.0409 152 12 1.063 3.253 9.207 17.933 125 1 55 537.1 0.0409 156 12 1.077 17.933 9.207 3.253 126 1 55 537.1 0.0409 156 12 1.077 9.207 17.933 3.253 127 1 25 325.8 0.0285 165 27 1.097 4.604 3.946 17.933 128 1 42 942.0 0.0403 205 5 1.105 2.852 35.867 9.207 129 1 54 942.0 0.0403 236 5 1.185 9.207 2.852 35.867 130 1 54 942.0 0.0403 236 5 1.185 35.867 2.852 9.207 131 1 54 942.0 0.0403 257 5 1.237 2.852 9.207 35.867 132 1 54 942.0 0.0403 257 5 1.237 35.867 9.207 2.852 133 1 42 942.0 0.0403 262 5 1.249 9.207 2.852 35.867 134 1 61 942.0 0.0403 276 5 1.282 2.852 9.207 35.867 135 1 61 942.0 0.0403 276 5 1.282 2.852 35.867 9.207 136 1 61 942.0 0.0403 276 5 1.282 9.207 2.852 35.867 137 1 61 942.0 0.0403 276 5 1.282 9.207 35.867 2.852 138 1 61 942.0 0.0403 276 5 1.282 35.867 2.852 9.207 139 1 61 942.0 0.0403 276 5 1.282 35.867 9.207 2.852 140 1 42 942.0 0.0403 283 5 1.298 2.852 9.207 35.867 141 1 54 942.0 0.0403 335 5 1.412 2.852 35.867 9.207 142 1 54 942.0 0.0403 335 5 1.412 9.207 35.867 2.852 143 5 62 942.0 0.0403 1077 5 2.532 2.852 35.867 9.207 144 5 62 942.0 0.0403 1077 5 2.532 9.207 35.867 2.852 145 5 62 973.4 0.0110 977 29 3.264 10.626 17.933 5.108 146 5 62 942.0 0.0403 1883 5 3.348 2.852 9.207 35.867 147 5 62 942.0 0.0403 1883 5 3.348 35.867 9.207 2.852 148 5 62 942.0 0.0403 2100 5 3.536 9.207 2.852 35.867 149 5 62 942.0 0.0403 2100 5 3.536 35.867 2.852 9.207 150 5 62 973.4 0.0130 1194 29 3.854 17.933 10.626 5.108 151 5 62 973.4 0.0411 977 21 4.731 5.108 17.933 10.626 152 5 62 973.4 0.0411 1349 21 5.559 17.933 5.108 10.626 [Pair 1/152] vol=219.7 ų, spg=187, dims= 5.312 8.989: 1 WP choices. WP #1: spg=187, count=1, dof=3, n_wps=8, wyckoff=[['1e', '1d'], ['3k', '3j'], ['2g', '1f', '1c'], ['1b']] [Pair 2/152] vol=219.7 ų, spg=164, dims= 5.312 8.989: 1 WP choices. WP #1: spg=164, count=3, dof=3, n_wps=5, wyckoff=[['2d'], ['6i'], ['3e', '1b'], ['1a']] ID 1-4: * 13 5 164 P-3m1 7.82 2d 6i 3e 1b 1a , vol=219.7 ų 0.787, -5.993, 0.089, 0.191 83.996, 0.270, 16.289, -36.5, 12.6s [best-energy-ok] ID 2-5: * 13 5 164 P-3m1 7.82 2d 6i 3e 1b 1a , vol=219.7 ų 0.737, -6.052, 0.109, 0.029 87.134, 0.215, 17.529, -38.0, 5.7s ID 3-9: * 13 5 164 P-3m1 7.82 2d 6i 3e 1b 1a , vol=219.7 ų 0.737, -6.052, 0.109, 0.025 87.125, 0.215, 17.525, -38.0, 5.8s Metrics: Wr=83.9957, R2=0.2703, Chi2=16.2887, score=-36.4506, accepted=False, E=-5.9933, dE=0.0591 Final refinement results: Wr=83.9957, R2=0.2703, Chi2=16.2887 Best structure saved to 0510/cifs/Match_Ga2Mn6Sn4Zr_164.cif [Pair 3/152] vol=219.7 ų, spg=191, dims= 5.312 8.989: 3 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=5, wyckoff=[['2d'], ['6i'], ['2e', '2c'], ['1a']] ID 4-3: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.947, -6.685, 0.011, 0.064 12.858, 0.983, 0.382, -3.7, 2.3s [best-energy-ok] ID 5-4: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.948, -6.685, 0.011, 0.045 15.376, 0.976, 0.546, -4.8, 2.3s ID 6-8: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.948, -6.685, 0.010, 0.083 12.891, 0.983, 0.384, -3.8, 2.6s ID 7-11: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.948, -6.685, 0.011, 0.045 15.376, 0.976, 0.546, -4.8, 2.3s ID 8-13: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.947, -6.685, 0.011, 0.056 15.371, 0.976, 0.545, -4.8, 2.3s ID 9-15: * 13 4 191 P6/mmm 7.82 2d 6i 2e 2c 1a , vol=219.7 ų 0.948, -6.685, 0.011, 0.078 12.865, 0.983, 0.382, -3.7, 2.7s Metrics: Wr=12.8577, R2=0.9829, Chi2=0.3817, score=-3.7451, accepted=False, E=-6.6850, dE=0.0001 Final refinement results: Wr=12.8577, R2=0.9829, Chi2=0.3817 Best structure saved to 0510/cifs/Match_Ga2Mn6Sn4Zr_191.cif WP #2: spg=191, count=1, dof=2, n_wps=5, wyckoff=[['2e'], ['6i'], ['2d', '2c'], ['1b']] ID 10-3: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.991, -6.665, 0.007, 0.109 3.342, 0.999, 0.026, 0.2, 2.6s [best-energy-ok] ID 11-4: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.991, -6.665, 0.008, 0.093 3.459, 0.999, 0.028, 0.1, 2.6s ID 12-5: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.988, -6.657, 0.009, 0.417 3.358, 0.999, 0.026, 0.1, 2.6s ID 13-8: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.988, -6.659, 0.009, 0.466 3.368, 0.999, 0.026, 0.1, 2.6s ID 14-11: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.991, -6.665, 0.008, 0.093 3.459, 0.999, 0.028, 0.1, 2.4s ID 15-13: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.991, -6.665, 0.008, 0.030 3.457, 0.999, 0.028, 0.1, 2.7s ID 16-14: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.991, -6.665, 0.008, 0.053 3.461, 0.999, 0.028, 0.1, 2.9s ID 17-15: * 13 4 191 P6/mmm 7.82 2e 6i 2d 2c 1b , vol=219.7 ų 0.990, -6.665, 0.008, 0.134 3.480, 0.999, 0.028, 0.1, 2.2s Metrics: Wr=3.3423, R2=0.9988, Chi2=0.0258, score=0.1562, accepted=True, E=-6.6648, dE=0.0203 Early stop: excellent solution found. Final refinement results: Wr=3.3423, R2=0.9988, Chi2=0.0258 Best structure saved to 0510/cifs/Match_Ga2Mn6Sn4Zr_191.cif Accepted solution: spg=191, Wr=3.3423, R2=0.9988, Chi2=0.0258, score=0.1562, E=-6.6648, dE=0.0203, Good fit found early: spg=191, R2=0.9988, Chi2=0.0258, dE_global=0.0203. Stopping search after pair 3/152 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 07.4s 2) Structure inference: 3m 17.1s Total: 12m 24.5s Best solution: spg=191, Wr=3.3423, R2=0.9988, Chi2=0.0258, score=0.1562, E=-6.6648, dE=0.0203, Return best result in spg=191. Best inferred-SG score observed: 0.1562