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BaCO3_11
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaCO3
Crystal Systemmonoclinic
Input SG11
Solved SG5
R20.2035
Chi221.9618
Rwp/Wr85.2011
Statusbest_result
Valid Structures867
Candidates38
Total Time15h 4m 45.6s
Search Details
Phase 1 SGs19
Phase 2 Pairs9
Refined Structures139
Refine Failures183
More than one attempt reached and Stop further generation.
Log Preview
ID 782-3: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.659, -4.416, 0.150, 0.094 ID 783-6: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.643, -4.835, 0.179, 0.095 ID 784-10: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.636, -4.691, 0.146, 0.086 ID 785-13: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.665, -4.438, 0.150, 0.080 ID 786-19: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.633, -4.642, 0.169, 0.065 ID 787-24: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.652, -4.521, 0.136, 0.093 ID 788-26: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.628, -4.105, 0.133, 0.377 ID 789-32: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.643, -4.834, 0.180, 0.150 ID 790-35: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.636, -4.689, 0.140, 0.223 ID 791-38: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.636, -4.691, 0.143, 0.074 ID 792-46: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.656, -4.529, 0.153, 0.091 ID 793-49: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.659, -4.563, 0.210, 0.091 ID 794-53: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.636, -4.691, 0.143, 0.070 ID 795-55: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.652, -4.463, 0.160, 0.080 ID 796-60: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.651, -4.442, 0.183, 0.097 ID 797-61: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.663, -4.226, 0.194, 0.079 ID 798-62: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.628, -4.143, 0.138, 0.074 ID 799-72: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.665, -4.856, 0.178, 0.100 ID 800-73: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.632, -4.385, 0.198, 0.444 ID 801-77: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.637, -4.754, 0.222, 0.099 ID 802-85: * 40 14 12 C2/m 4.33 4f 4e 2d 2c 2b 2a 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.651, -4.448, 0.184, 0.083 WP #5: spg=12, count=1, dof=10, n_wps=12, wyckoff=[['2d', '2c', '2b', '2a'], ['4f', '4e'], ['4i', '4i', '4i', '4i', '4h', '4g']] ID 803-1: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.517, -3.449, 0.086, 0.097 ID 804-3: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.519, -3.451, 0.081, 0.077 ID 805-10: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.519, -3.444, 0.081, 0.090 ID 806-19: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.517, -3.274, 0.114, 0.085 ID 807-26: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.514, -3.301, 0.095, 0.095 ID 808-32: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.519, -3.450, 0.081, 0.072 ID 809-46: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.515, -3.349, 0.091, 0.086 ID 810-49: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.514, -3.285, 0.109, 0.093 ID 811-53: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.514, -3.297, 0.092, 0.096 ID 812-60: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.519, -3.275, 0.103, 0.091 ID 813-62: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.514, -3.242, 0.148, 0.091 ID 814-72: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.518, -3.445, 0.084, 0.059 ID 815-83: * 40 14 12 C2/m 4.33 2d 2c 2b 2a 4f 4e 4i 4i 4i 4i 4h 4g , vol=606.0 ų 0.517, -3.448, 0.089, 0.084 WP #6: spg=12, count=2, dof=9, n_wps=8, wyckoff=[['4i', '2a'], ['4i', '2d'], ['8j', '4i', '4e', '2b']] ID 816-1: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.637, -5.430, 0.038, 0.071 ID 817-6: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.616, -5.818, 0.037, 0.089 ID 818-7: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.717, -5.304, 0.035, 0.028 ID 819-9: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.695, -5.136, 0.043, 0.091 ID 820-10: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.740, -5.520, 0.010, 0.141 ID 821-15: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.637, -5.373, 0.036, 0.099 ID 822-21: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.735, -5.959, 0.012, 0.095 ID 823-25: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.616, -5.818, 0.037, 0.069 ID 824-28: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.727, -5.450, 0.034, 0.096 ID 825-32: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.647, -5.617, 0.014, 0.072 ID 826-36: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.502, -5.841, 0.012, 0.072 ID 827-39: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.649, -5.175, 0.015, 0.084 ID 828-41: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.764, -5.214, 0.008, 0.099 ID 829-42: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.678, -5.828, 0.040, 0.083 ID 830-43: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.624, -5.827, 0.031, 0.035 ID 831-49: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.630, -5.073, 0.018, 0.212 ID 832-52: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.679, -5.411, 0.022, 0.096 ID 833-54: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.760, -5.299, 0.026, 0.487 ID 834-55: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.735, -5.959, 0.012, 0.172 ID 835-56: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.632, -4.654, 0.050, 0.082 ID 836-65: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.586, -5.995, 0.038, 0.056 ID 837-66: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.766, -5.542, 0.037, 0.081 ID 838-68: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.626, -5.818, 0.035, 0.091 ID 839-70: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.763, -5.611, 0.004, 0.067 ID 840-77: * 30 13 12 C2/m 3.24 4i 2a 4i 2d 8j 4i 4e 2b , vol=606.0 ų 0.697, -5.975, 0.007, 0.085 WP #7: spg=12, count=2, dof=9, n_wps=8, wyckoff=[['4i', '2d'], ['4i', '2a'], ['8j', '4i', '4e', '2b']] ID 841-1: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.649, -5.321, 0.011, 0.094 ID 842-2: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.636, -5.928, 0.025, 0.093 ID 843-6: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.585, -5.634, 0.030, 0.272 ID 844-7: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.559, -5.402, 0.025, 0.057 ID 845-10: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.647, -5.348, 0.025, 0.316 ID 846-15: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.571, -5.269, 0.015, 0.064 ID 847-21: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.695, -5.166, 0.051, 0.115 ID 848-28: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.626, -5.363, 0.043, 0.087 ID 849-32: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.575, -6.040, 0.045, 0.087 ID 850-34: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.582, -5.766, 0.073, 0.074 ID 851-36: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.543, -5.842, 0.037, 0.047 ID 852-37: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.626, -5.128, 0.032, 0.093 ID 853-41: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.636, -5.177, 0.044, 0.079 ID 854-42: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.535, -5.799, 0.041, 0.077 ID 855-43: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.503, -6.087, 0.035, 0.129 ID 856-49: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.582, -6.249, 0.037, 0.052 ID 857-52: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.543, -5.842, 0.037, 0.070 ID 858-54: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.607, -5.266, 0.041, 0.201 ID 859-55: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.610, -5.317, 0.028, 0.061 ID 860-56: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.666, -5.252, 0.008, 0.088 ID 861-61: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.537, -6.073, 0.039, 0.207 ID 862-65: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.553, -5.724, 0.020, 0.098 ID 863-66: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.670, -5.431, 0.013, 0.068 ID 864-68: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.515, -5.521, 0.027, 0.191 ID 865-73: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.565, -5.683, 0.028, 0.098 ID 866-77: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.626, -5.087, 0.045, 0.246 ID 867-78: * 30 13 12 C2/m 3.24 4i 2d 4i 2a 8j 4i 4e 2b , vol=606.0 ų 0.591, -5.126, 0.020, 0.073 [Pair 9/9] vol=1027.6 ų, spg=57, dims= 19.554 7.570 6.942: 2 WP choices. WP #1: spg=57, count=6, dof=23, n_wps=10, wyckoff=[['8e', '4d'], ['8e', '4c'], ['8e', '8e', '8e', '4d', '4d', '4c']] WP #2: spg=57, count=6, dof=23, n_wps=10, wyckoff=[['8e', '4c'], ['8e', '4d'], ['8e', '8e', '8e', '4d', '4d', '4c']] More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 15.8s 2) Structure inference: 14h 52m 29.7s Total: 15h 4m 45.6s No acceptance; return best result in spg=5 Best inferred-SG score observed: -30.2631