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ErTe2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaErTe2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9988
Chi20.0185
Rwp/Wr3.4087
Statusaccepted
Valid Structures65
Candidates3479
Total Time19m 16.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs2157
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 5/2157] vol=173.2 ų, spg=58, dims= 8.844 4.427 4.425: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4g']] ID 10-3: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.774, -4.341, 0.048, 0.442 59.948, 0.631, 5.733, -24.2, 3.9s ID 11-4: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.774, -4.341, 0.048, 0.442 59.948, 0.631, 5.733, -24.2, 3.9s ID 12-5: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.624, -4.325, 0.032, 0.085 ID 13-6: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.623, -4.326, 0.032, 0.025 ID 14-7: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.562, -4.380, 0.017, 0.066 ID 15-8: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.623, -4.326, 0.032, 0.025 ID 16-11: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.774, -4.341, 0.048, 0.442 59.948, 0.631, 5.733, -24.2, 3.9s ID 17-12: * 6 5 58 Pnnm 8.10 2d 4g , vol=173.2 ų 0.623, -4.326, 0.032, 0.000 [Pair 6/2157] vol=245.1 ų, spg=131, dims= 8.850 3.130: 2 WP choices. WP #1: spg=131, count=1, dof=1, n_wps=2, wyckoff=[['2c'], ['4j']] ID 18-3: * 6 3 131 P42/mmc 5.72 2c 4j , vol=245.1 ų 0.534, -3.062, 0.088, 0.099 ID 19-4: * 6 3 131 P42/mmc 5.72 2c 4j , vol=245.1 ų 0.534, -3.062, 0.088, 0.099 ID 20-6: * 6 3 131 P42/mmc 5.72 2c 4j , vol=245.1 ų 0.534, -3.062, 0.088, 0.094 ID 21-7: * 6 3 131 P42/mmc 5.72 2c 4j , vol=245.1 ų 0.534, -3.062, 0.088, 0.094 WP #2: spg=131, count=3, dof=1, n_wps=2, wyckoff=[['2e'], ['4i']] [Pair 7/2157] vol=122.6 ų, spg=47, dims= 8.855 3.128 4.425: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['1h'], ['2r']] ID 22-3: * 3 4 47 Pmmm 5.72 1h 2r , vol=122.6 ų 0.489, 0.105, 0.167, 0.048 ID 23-4: * 3 4 47 Pmmm 5.72 1h 2r , vol=122.6 ų 0.489, 0.105, 0.167, 0.048 WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['1e'], ['2r']] [Pair 8/2157] vol=122.6 ų, spg=47, dims= 3.128 8.855 4.425: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['1h'], ['2r']] ID 24-3: * 3 4 47 Pmmm 5.72 1h 2r , vol=122.6 ų 0.524, 6.214, 0.259, 0.050 ID 25-4: * 3 4 47 Pmmm 5.72 1h 2r , vol=122.6 ų 0.524, 6.214, 0.259, 0.050 WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['1e'], ['2r']] [Pair 9/2157] vol=346.8 ų, spg=64, dims= 6.260 6.257 8.853: 1 WP choices. WP #1: spg=64, count=1, dof=2, n_wps=2, wyckoff=[['4b'], ['8f']] ID 26-1: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.566, -4.383, 0.016, 0.178 ID 27-2: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.566, -4.384, 0.016, 0.001 ID 28-3: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.636, -4.502, 0.020, 0.086 ID 29-4: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.633, -4.502, 0.019, 0.067 ID 30-8: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.636, -4.502, 0.020, 0.086 ID 31-9: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.566, -4.384, 0.016, 0.001 ID 32-10: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.566, -4.384, 0.016, 0.085 ID 33-11: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.633, -4.502, 0.019, 0.067 ID 34-13: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.633, -4.502, 0.019, 0.067 ID 35-14: * 12 5 64 Cmce 8.09 4b 8f , vol=346.8 ų 0.636, -4.502, 0.020, 0.086 [Pair 10/2157] vol=245.1 ų, spg=123, dims= 8.850 3.130: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2h'], ['2g', '2g']] WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1c', '1b']] [Pair 11/2157] vol=173.4 ų, spg=123, dims= 4.426 8.849: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2h'], ['2g', '2g']] WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1c', '1b']] ID 36-3: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.580, -4.146, 0.031, 0.097 ID 37-4: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.580, -4.147, 0.031, 0.039 ID 38-5: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.581, -4.146, 0.032, 0.082 ID 39-8: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.579, -4.146, 0.029, 0.096 ID 40-11: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.580, -4.147, 0.031, 0.039 ID 41-13: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.579, -4.146, 0.030, 0.093 ID 42-14: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.579, -4.146, 0.029, 0.089 ID 43-15: * 6 4 123 P4/mmm 8.09 2h 2g 1c 1b , vol=173.4 ų 0.579, -4.145, 0.032, 0.280 [Pair 12/2157] vol=173.4 ų, spg=129, dims= 4.426 8.849: 2 WP choices. WP #1: spg=129, count=2, dof=3, n_wps=3, wyckoff=[['2c'], ['2c', '2c']] ID 44-2: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.576, -4.354, 0.044, 0.091 ID 45-3: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.584, -4.351, 0.043, 0.087 ID 46-7: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.631, -4.347, 0.036, 0.069 ID 47-8: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.564, -4.382, 0.016, 0.051 ID 48-9: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.615, -4.351, 0.041, 0.084 ID 49-10: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.578, -3.462, 0.066, 0.058 ID 50-13: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.630, -4.346, 0.032, 0.091 ID 51-15: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.575, -4.354, 0.045, 0.094 ID 52-18: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.578, -3.462, 0.066, 0.041 ID 53-19: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.572, -4.355, 0.045, 0.082 ID 54-20: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.631, -4.346, 0.034, 0.084 ID 55-21: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.572, -4.355, 0.045, 0.043 ID 56-24: * 6 5 129 P4/nmm 8.09 2c 2c 2c , vol=173.4 ų 0.581, -4.353, 0.043, 0.087 WP #2: spg=129, count=70, dof=2, n_wps=3, wyckoff=[['2c'], ['2c', '2a']] ID 57-2: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.987, -4.717, 0.004, 0.363 3.409, 0.999, 0.019, 0.1, 3.3s [best-energy-ok] ID 58-3: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.986, -4.722, 0.005, 0.084 3.579, 0.999, 0.020, 0.1, 2.9s ID 59-6: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.986, -4.722, 0.005, 0.060 3.580, 0.999, 0.020, 0.1, 2.8s ID 60-8: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.987, -4.721, 0.005, 0.089 3.561, 0.999, 0.020, 0.1, 2.7s ID 61-9: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.988, -4.721, 0.005, 0.084 3.557, 0.999, 0.020, 0.1, 2.7s ID 62-12: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.986, -4.722, 0.005, 0.051 3.583, 0.999, 0.020, 0.1, 2.8s ID 63-13: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.987, -4.722, 0.005, 0.078 3.559, 0.999, 0.020, 0.1, 2.8s ID 64-14: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.987, -4.722, 0.005, 0.069 3.564, 0.999, 0.020, 0.1, 2.6s ID 65-15: * 6 4 129 P4/nmm 8.09 2c 2c 2a , vol=173.4 ų 0.986, -4.722, 0.005, 0.073 3.583, 0.999, 0.020, 0.1, 2.9s Metrics: Wr=3.4087, R2=0.9988, Chi2=0.0185, score=0.1310, accepted=True, E=-4.7168, dE=0.0049 Early stop: excellent solution found. Final refinement results: Wr=3.4087, R2=0.9988, Chi2=0.0185 Best structure saved to 0510/cifs/Match_ErTe2_129.cif Accepted solution: spg=129, Wr=3.4087, R2=0.9988, Chi2=0.0185, score=0.1310, E=-4.7168, dE=0.0049, Good fit found early: spg=129, R2=0.9988, Chi2=0.0185, dE_global=0.0049. Stopping search after pair 12/2157 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 20.8s 2) Structure inference: 6m 55.4s Total: 19m 16.1s Best solution: spg=129, Wr=3.4087, R2=0.9988, Chi2=0.0185, score=0.1310, E=-4.7168, dE=0.0049, Return best result in spg=129. Best inferred-SG score observed: 0.1310