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Fe2LiO8P2_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe2LiO8P2
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.9977
Chi20.0836
Rwp/Wr4.2594
Statusaccepted
Valid Structures333
Candidates25
Total Time4h 9m 07.8s
Search Details
Phase 1 SGs29
Phase 2 Pairs5
Refined Structures148
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 249-82: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.537, -6.767, 0.035, 0.093 ID 250-83: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.733, -6.732, 0.044, 0.068 71.455, 0.352, 23.540, -32.8, 17.8s ID 251-90: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.696, -6.763, 0.064, 0.086 ID 252-96: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.885, -6.288, 0.044, 0.201 56.751, 0.592, 14.849, -24.8, 32.2s ID 253-100: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.711, -6.746, 0.036, 0.070 77.989, 0.229, 28.042, -36.5, 4.9s ID 254-102: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.539, -6.767, 0.033, 0.085 ID 255-106: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.664, -6.787, 0.047, 0.077 ID 256-107: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.825, 0.011, 0.097 4.259, 0.998, 0.084, -0.2, 7.0s [best-energy-ok] ID 257-108: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.661, -6.337, 0.062, 0.095 ID 258-117: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.825, 0.013, 0.096 13.499, 0.977, 0.840, -4.1, 7.2s ID 259-119: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.974, -6.815, 0.009, 0.075 15.788, 0.968, 1.149, -5.1, 14.6s ID 260-127: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.605, -5.789, 0.068, 0.059 ID 261-134: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.660, -6.336, 0.061, 0.073 ID 262-135: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.873, -6.281, 0.047, 0.221 59.800, 0.546, 16.487, -26.4, 58.1s ID 263-136: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.824, 0.018, 0.076 4.492, 0.997, 0.093, -0.3, 7.9s ID 264-141: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.823, 0.019, 0.081 4.454, 0.997, 0.091, -0.3, 7.7s ID 265-146: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.558, -6.771, 0.035, 0.077 ID 266-148: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.756, -6.785, 0.060, 0.262 72.846, 0.327, 24.465, -33.5, 25.8s ID 267-150: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.653, -6.709, 0.041, 0.190 ID 268-153: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.520, -6.749, 0.036, 0.086 ID 269-155: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.787, -5.959, 0.088, 0.093 74.785, 0.291, 25.785, -34.6, 14.4s ID 270-157: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.743, -6.709, 0.072, 0.077 73.175, 0.321, 24.687, -33.7, 9.0s ID 271-159: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.732, -6.731, 0.041, 0.066 70.992, 0.361, 23.236, -32.5, 30.2s ID 272-161: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.965, -6.816, 0.032, 0.192 4.598, 0.997, 0.097, -0.4, 6.9s ID 273-164: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.541, -6.751, 0.049, 0.088 ID 274-168: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.543, -6.771, 0.033, 0.067 ID 275-173: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.815, -6.033, 0.077, 0.123 62.399, 0.506, 17.952, -27.8, 11.8s ID 276-180: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.697, -6.807, 0.048, 0.085 ID 277-182: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.692, -6.808, 0.046, 0.065 ID 278-190: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.652, -6.673, 0.068, 0.085 ID 279-191: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.708, -6.778, 0.046, 0.059 75.644, 0.274, 26.381, -35.1, 12.2s ID 280-192: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.893, -6.351, 0.065, 0.188 51.232, 0.667, 12.101, -21.9, 33.9s ID 281-193: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.764, -6.746, 0.040, 0.099 61.085, 0.527, 17.203, -27.1, 17.3s ID 282-194: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.699, -6.807, 0.047, 0.070 ID 283-195: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.815, 0.013, 0.068 4.436, 0.998, 0.091, -0.3, 7.8s ID 284-202: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.824, 0.015, 0.093 4.291, 0.998, 0.085, -0.2, 8.5s ID 285-204: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.977, -6.824, 0.017, 0.074 4.422, 0.998, 0.090, -0.3, 7.6s ID 286-205: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.659, -6.692, 0.046, 0.068 ID 287-206: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.629, -6.692, 0.054, 0.081 ID 288-210: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.822, 0.023, 0.151 4.606, 0.997, 0.098, -0.4, 7.8s ID 289-211: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.681, -6.339, 0.065, 0.077 ID 290-212: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.543, -6.771, 0.033, 0.083 ID 291-214: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.687, -5.959, 0.041, 0.093 ID 292-215: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.814, 0.014, 0.088 4.479, 0.997, 0.092, -0.3, 8.9s ID 293-218: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.787, -6.045, 0.071, 0.097 74.746, 0.291, 25.758, -34.6, 4.0s ID 294-220: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.689, -6.807, 0.046, 0.066 ID 295-222: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.834, -6.409, 0.072, 0.252 62.802, 0.500, 18.184, -28.0, 3.6s ID 296-223: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.648, -6.687, 0.046, 0.091 ID 297-227: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.768, -6.745, 0.035, 0.097 58.757, 0.562, 15.917, -25.8, 25.5s ID 298-230: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.772, -6.746, 0.040, 0.074 58.464, 0.567, 15.759, -25.7, 47.1s ID 299-231: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.543, -6.766, 0.035, 0.074 ID 300-235: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.556, -6.771, 0.034, 0.087 ID 301-236: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.825, 0.013, 0.047 4.708, 0.997, 0.102, -0.4, 7.0s ID 302-240: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.709, -5.881, 0.013, 0.067 ID 303-243: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.733, -5.971, 0.058, 0.096 ID 304-247: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.904, -5.925, 0.072, 0.098 51.417, 0.665, 12.189, -22.0, 55.8s ID 305-253: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.814, 0.013, 0.085 4.611, 0.997, 0.098, -0.4, 7.9s ID 306-260: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.747, -5.899, 0.020, 0.368 ID 307-263: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.719, -6.762, 0.075, 0.067 73.194, 0.321, 24.700, -33.7, 16.0s ID 308-265: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.586, -6.683, 0.104, 0.090 ID 309-269: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.749, -6.082, 0.020, 0.091 ID 310-273: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.682, -6.339, 0.067, 0.092 ID 311-274: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.661, -6.336, 0.061, 0.077 ID 312-275: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.824, 0.017, 0.091 4.527, 0.997, 0.094, -0.3, 8.6s ID 313-281: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.690, -6.479, 0.068, 0.078 ID 314-283: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.814, 0.013, 0.088 4.568, 0.997, 0.096, -0.4, 8.0s ID 315-285: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.835, -6.044, 0.058, 0.078 62.156, 0.510, 17.812, -27.7, 37.2s ID 316-286: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.814, 0.015, 0.080 4.452, 0.997, 0.091, -0.3, 7.3s ID 317-288: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.973, -6.798, 0.018, 0.098 4.584, 0.997, 0.097, -0.4, 17.1s ID 318-290: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.766, -6.747, 0.044, 0.072 60.743, 0.532, 17.011, -26.9, 25.7s ID 319-298: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.533, -6.767, 0.036, 0.085 ID 320-299: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.813, 0.017, 0.099 4.345, 0.998, 0.087, -0.3, 7.8s ID 321-300: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.729, -5.978, 0.070, 0.067 ID 322-305: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.977, -6.824, 0.015, 0.089 4.577, 0.997, 0.097, -0.4, 8.1s ID 323-309: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.711, -6.685, 0.088, 0.083 78.345, 0.222, 28.299, -36.7, 3.7s ID 324-311: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.976, -6.824, 0.019, 0.098 4.499, 0.997, 0.093, -0.3, 8.2s ID 325-312: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.975, -6.825, 0.013, 0.096 4.434, 0.998, 0.091, -0.3, 8.8s ID 326-314: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.674, -5.954, 0.071, 0.085 ID 327-315: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.614, -6.019, 0.038, 0.078 ID 328-316: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.682, -6.744, 0.050, 0.072 ID 329-323: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.544, -6.771, 0.034, 0.092 ID 330-325: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.559, -6.723, 0.054, 0.091 ID 331-326: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.658, -5.938, 0.049, 0.077 ID 332-327: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.680, -5.960, 0.072, 0.089 ID 333-330: * 26 22 5 C2 3.63 2b 2a 2a 4c 4c 4c 4c 4c , vol=282.6 ų 0.542, -6.771, 0.036, 0.061 Metrics: Wr=4.2594, R2=0.9977, Chi2=0.0836, score=-0.2240, accepted=True, E=-6.8251, dE=0.0042 Early stop: excellent solution found. Final refinement results: Wr=4.2594, R2=0.9977, Chi2=0.0836 Best structure saved to 0518/cifs/Match_Fe2LiO8P2_5.cif Accepted solution: spg=5, Wr=4.2594, R2=0.9977, Chi2=0.0836, score=-0.2240, E=-6.8251, dE=0.0042, Good fit found early: spg=5, R2=0.9977, Chi2=0.0836, dE_global=0.0042. Stopping search after pair 1/5 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 44.0s 2) Structure inference: 3h 57m 23.7s Total: 4h 9m 07.8s Best solution: spg=5, Wr=4.2594, R2=0.9977, Chi2=0.0836, score=-0.2240, E=-6.8251, dE=0.0042, Return best result in spg=5. Best inferred-SG score observed: -0.2240