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Co3LiO6_12

Solved Structure

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Energy-R2 Fit

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FormulaCo3LiO6
Crystal Systemmonoclinic
Input SG12
Solved SG15
R20.901
Chi20.8282
Rwp/Wr31.1083
Statusbest_result
Valid Structures553
Candidates126
Total Time19h 44m 20.7s
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Search Details

Phase 1 SGs154
Phase 2 Pairs70
Refined Structures57
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

ID 496-156: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.428, -4.342, 0.178, 0.098
ID 497-162: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.344, -4.339, 0.194, 0.086
ID 498-169: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.578, -4.542, 0.214, 0.087
ID 499-170: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.580, -4.410, 0.144, 0.145
ID 500-191: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.361, -4.152, 0.228, 0.075
ID 501-199: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.498, -4.749, 0.295, 0.094
ID 502-235: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.312, -4.406, 0.194, 0.062
ID 503-267: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.313, -4.656, 0.197, 0.074
ID 504-271: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.272, -4.504, 0.174, 0.091
ID 505-297: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.510, -4.063, 0.085, 0.117
ID 506-311: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.460, -4.176, 0.201, 0.075
ID 507-327: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.537, -4.636, 0.184, 0.072
ID 508-338: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.467, -4.302, 0.019, 0.131
ID 509-341: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.222, -4.399, 0.230, 0.083
ID 510-345: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.639, -4.534, 0.223, 0.070
ID 511-347: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.467, -4.173, 0.185, 0.216
ID 512-350: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.410, -4.720, 0.238, 0.074

[Pair 52/70] vol=444.0 Å³, spg=58, dims=   5.248    31.070     2.723: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['4g', '4g', '4g'], ['2d', '2b'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 513-1: * 40  21   58 Pnnm           4.18 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=444.0 Å³ 0.686, -4.367, 0.058, 0.095

[Pair 53/70] vol=444.0 Å³, spg=58, dims=  31.070     5.248     2.723: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['4g', '4g', '4g'], ['2d', '2b'], ['4g', '4g', '4g', '4g', '4g', '4g']]

[Pair 54/70] vol=444.0 Å³, spg=57, dims=   2.723    31.070     5.248: 2 WP choices.
WP #1: spg=57, count=1, dof=17, n_wps=10, wyckoff=[['4d', '4d', '4d'], ['4d'], ['4d', '4d', '4d', '4c', '4c', '4c']]
WP #2: spg=57, count=1, dof=15, n_wps=7, wyckoff=[['8e', '4d'], ['4c'], ['8e', '8e', '4d', '4c']]
ID 514-64: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.433, -4.386, 0.141, 0.099
ID 515-105: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.663, -4.661, 0.076, 0.090
ID 516-110: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.579, -4.666, 0.096, 0.084
ID 517-143: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.389, -4.244, 0.120, 0.093
ID 518-147: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.339, -4.287, 0.156, 0.088
ID 519-185: * 40  18   57 Pbcm           4.18 8e 4d 4c 8e 8e 4d 4c ,  vol=444.0 Å³ 0.482, -4.478, 0.073, 0.058

[Pair 55/70] vol=402.1 Å³, spg=62, dims=   9.944    19.291     2.096: 4 WP choices.
WP #1: spg=62, count=1, dof=17, n_wps=7, wyckoff=[['8d', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
ID 520-63: * 40  20   62 Pnma           4.62 8d 4c 4c 8d 8d 4c 4c ,  vol=402.1 Å³ 0.708, -3.826, 0.277, 0.082
ID 521-93: * 40  20   62 Pnma           4.62 8d 4c 4c 8d 8d 4c 4c ,  vol=402.1 Å³ 0.798, -4.007, 0.255, 0.094 96.421,  0.049,  7.956, -40.1, 8.5s
ID 522-120: * 40  20   62 Pnma           4.62 8d 4c 4c 8d 8d 4c 4c ,  vol=402.1 Å³ 0.790, -3.944, 0.288, 0.018 98.190,  0.014,  8.251, -40.9, 13.1s
WP #2: spg=62, count=3, dof=17, n_wps=7, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '8d']]
ID 523-22: * 40  20   62 Pnma           4.62 4c 4c 4c 4c 8d 8d 8d ,  vol=402.1 Å³ 0.757, -2.399, 0.237, 0.087
WP #3: spg=62, count=4, dof=18, n_wps=8, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
WP #4: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c'], ['4c'], ['4c', '4c', '4c', '4c', '4c', '4c']]

[Pair 56/70] vol=351.5 Å³, spg=62, dims=   5.257    12.299     5.436: 4 WP choices.
WP #1: spg=62, count=1, dof=17, n_wps=7, wyckoff=[['8d', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
ID 524-7: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.567, -5.298, 0.111, 0.096
ID 525-9: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.491, -5.150, 0.080, 0.076
ID 526-15: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.428, -5.263, 0.101, 0.080
ID 527-17: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.302, -5.575, 0.027, 0.077
ID 528-18: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.763, -5.424, 0.087, 0.099
ID 529-31: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.396, -5.219, 0.077, 0.096
ID 530-36: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.298, -5.565, 0.034, 0.226
ID 531-38: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.430, -5.449, 0.083, 0.088
ID 532-43: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.296, -5.483, 0.026, 0.090
ID 533-46: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.702, -5.273, 0.043, 0.078
ID 534-48: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.299, -5.573, 0.034, 0.095
ID 535-52: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.369, -5.105, 0.086, 0.073
ID 536-57: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.694, -5.280, 0.144, 0.081
ID 537-62: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.674, -5.460, 0.043, 0.075
ID 538-70: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.310, -5.339, 0.115, 0.094
ID 539-82: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.419, -5.053, 0.183, 0.081
ID 540-85: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.297, -5.230, 0.153, 0.073
ID 541-88: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.545, -5.619, 0.046, 0.078
ID 542-94: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.293, -5.577, 0.028, 0.047
ID 543-101: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.438, -5.496, 0.048, 0.091
ID 544-104: * 40  20   62 Pnma           5.29 8d 4c 4c 8d 8d 4c 4c ,  vol=351.5 Å³ 0.689, -5.273, 0.040, 0.080
WP #2: spg=62, count=3, dof=17, n_wps=7, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '8d']]
WP #3: spg=62, count=4, dof=18, n_wps=8, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
WP #4: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c'], ['4c'], ['4c', '4c', '4c', '4c', '4c', '4c']]

[Pair 57/70] vol=366.0 Å³, spg=58, dims=  35.755     2.039     5.020: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['4g', '4g', '4g'], ['2d', '2b'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 545-31: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.415, -3.219, 0.295, 0.099
ID 546-68: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.370, -3.412, 0.246, 0.087
ID 547-83: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.524, -3.370, 0.010, 0.096
ID 548-252: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.284, -2.822, 0.254, 0.088
ID 549-254: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.494, -3.876, 0.000, 0.099
ID 550-280: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.371, -3.359, 0.105, 0.098

[Pair 58/70] vol=366.0 Å³, spg=58, dims=   2.039    35.755     5.020: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['4g', '4g', '4g'], ['2d', '2b'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 551-16: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.353, -4.269, 0.208, 0.078
ID 552-116: * 40  21   58 Pnnm           5.08 4g 4g 4g 2d 2b 4g 4g 4g 4g 4g 4g ,  vol=366.0 Å³ 0.762, -3.649, 0.251, 0.076

[Pair 59/70] vol=402.1 Å³, spg=62, dims=  19.291     2.096     9.944: 4 WP choices.
WP #1: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c'], ['4c'], ['4c', '4c', '4c', '4c', '4c', '4c']]
ID 553-1: * 40  23   62 Pnma           4.62 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=402.1 Å³ 0.350, -4.706, 0.170, 0.070
WP #2: spg=62, count=4, dof=18, n_wps=8, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
WP #3: spg=62, count=1, dof=17, n_wps=7, wyckoff=[['8d', '4c'], ['4c'], ['8d', '8d', '4c', '4c']]
WP #4: spg=62, count=3, dof=17, n_wps=7, wyckoff=[['4c', '4c', '4c'], ['4c'], ['8d', '8d', '8d']]
Reached max attempt (10000); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 24.7s
  2) Structure inference: 19h 27m 56.0s
  Total: 19h 44m 20.7s
No acceptance; return best result in spg=15
Best inferred-SG score observed: -11.2574