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As6Ba2NaSn6_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs6Ba2NaSn6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.0723
Chi27.8498
Rwp/Wr95.3412
Statusbest_result
Valid Structures1515
Candidates72
Total Time14h 30m 51.8s
Search Details
Phase 1 SGs84
Phase 2 Pairs36
Refined Structures83
Refine Failures51
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1424-185: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.475, -4.014, 0.006, 0.059 ID 1425-187: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.503, -4.054, 0.003, 0.085 ID 1426-190: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.359, -4.055, 0.005, 0.073 ID 1427-191: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.290, -4.015, 0.001, 0.078 ID 1428-192: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.442, -4.008, 0.011, 0.089 ID 1429-193: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.483, -4.117, 0.001, 0.067 ID 1430-194: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.444, -4.096, 0.007, 0.048 ID 1431-196: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.402, -4.030, 0.007, 0.070 ID 1432-197: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.469, -4.079, 0.006, 0.084 ID 1433-198: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.562, -4.041, 0.004, 0.076 ID 1434-199: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.555, -4.063, 0.000, 0.084 ID 1435-200: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.368, -4.017, 0.001, 0.068 ID 1436-201: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.661, -4.062, 0.003, 0.096 ID 1437-203: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.418, -4.099, 0.001, 0.073 ID 1438-205: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.477, -4.010, 0.003, 0.069 ID 1439-206: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.518, -4.102, 0.007, 0.074 ID 1440-207: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.532, -4.047, 0.006, 0.084 ID 1441-209: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.512, -3.957, 0.004, 0.082 ID 1442-210: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.299, -4.082, 0.001, 0.081 ID 1443-211: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.480, -4.069, 0.002, 0.080 ID 1444-212: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.498, -3.987, 0.002, 0.062 ID 1445-214: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.501, -4.037, 0.005, 0.083 ID 1446-215: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.475, -4.066, 0.003, 0.080 ID 1447-216: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.364, -4.065, 0.002, 0.064 ID 1448-217: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.354, -3.894, 0.005, 0.087 ID 1449-218: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.263, -4.078, 0.006, 0.060 ID 1450-219: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.323, -4.041, 0.002, 0.069 ID 1451-220: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.402, -4.059, 0.002, 0.098 ID 1452-223: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.591, -4.092, 0.003, 0.065 ID 1453-224: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.638, -3.978, 0.003, 0.074 ID 1454-225: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.402, -4.098, 0.003, 0.070 ID 1455-228: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.517, -4.029, 0.000, 0.061 ID 1456-231: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.486, -4.118, 0.007, 0.090 ID 1457-232: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.603, -4.098, 0.003, 0.043 ID 1458-233: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.376, -4.019, 0.005, 0.085 ID 1459-234: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.551, -4.013, 0.001, 0.080 ID 1460-235: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.497, -4.055, 0.003, 0.066 ID 1461-236: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.490, -3.942, 0.008, 0.089 ID 1462-238: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.545, -4.065, 0.001, 0.086 ID 1463-239: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.619, -4.019, 0.003, 0.082 ID 1464-240: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.351, -3.942, 0.001, 0.090 ID 1465-241: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.333, -4.040, 0.003, 0.067 ID 1466-243: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.601, -4.085, 0.000, 0.045 ID 1467-244: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.457, -4.040, 0.009, 0.071 ID 1468-246: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.376, -4.056, 0.002, 0.078 ID 1469-247: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.406, -4.090, 0.002, 0.075 ID 1470-248: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.333, -4.097, 0.007, 0.076 ID 1471-249: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.468, -3.954, 0.012, 0.078 ID 1472-251: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.415, -4.058, 0.002, 0.078 ID 1473-252: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.468, -4.079, 0.001, 0.091 ID 1474-254: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.492, -4.035, 0.001, 0.078 ID 1475-255: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.434, -3.986, 0.005, 0.080 ID 1476-258: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.346, -3.983, 0.002, 0.056 ID 1477-259: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.496, -4.100, 0.001, 0.071 ID 1478-260: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.455, -4.020, 0.000, 0.069 ID 1479-262: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.561, -4.032, 0.002, 0.079 ID 1480-263: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.367, -4.108, 0.003, 0.077 ID 1481-264: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.514, -4.053, 0.004, 0.071 ID 1482-265: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.463, -4.062, 0.002, 0.077 ID 1483-267: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.538, -4.085, 0.004, 0.097 ID 1484-268: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.400, -4.064, 0.000, 0.078 ID 1485-269: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.558, -4.103, 0.005, 0.062 ID 1486-271: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.481, -4.083, 0.002, 0.081 ID 1487-272: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.436, -4.034, 0.006, 0.080 ID 1488-273: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.417, -4.073, 0.006, 0.088 ID 1489-274: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.547, -3.994, 0.000, 0.077 ID 1490-275: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.411, -4.112, 0.005, 0.088 ID 1491-277: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.497, -4.046, 0.004, 0.075 ID 1492-278: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.500, -4.055, 0.002, 0.059 ID 1493-279: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.457, -4.055, 0.001, 0.067 ID 1494-280: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.525, -4.033, 0.008, 0.083 ID 1495-284: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.564, -4.062, 0.002, 0.096 ID 1496-285: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.432, -4.055, 0.001, 0.075 ID 1497-287: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.561, -4.028, 0.003, 0.081 ID 1498-288: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.484, -3.988, 0.000, 0.068 ID 1499-290: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.384, -4.079, 0.012, 0.081 ID 1500-291: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.416, -4.010, 0.001, 0.044 ID 1501-292: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.612, -4.019, 0.002, 0.084 ID 1502-293: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.335, -3.983, 0.000, 0.071 ID 1503-294: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.487, -3.983, 0.004, 0.080 ID 1504-295: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.504, -4.074, 0.003, 0.065 ID 1505-296: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.531, -4.069, 0.004, 0.063 ID 1506-297: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.455, -4.039, 0.001, 0.069 ID 1507-298: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.534, -4.076, 0.003, 0.075 ID 1508-299: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.368, -4.053, 0.003, 0.077 ID 1509-300: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.502, -4.012, 0.003, 0.079 ID 1510-301: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.304, -4.018, 0.000, 0.076 ID 1511-302: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.509, -4.037, 0.007, 0.068 ID 1512-303: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.429, -4.107, 0.005, 0.078 ID 1513-304: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.439, -3.936, 0.003, 0.065 ID 1514-306: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.331, -4.012, 0.005, 0.079 ID 1515-307: * 30 26 5 C2 4.98 4c 4c 4c 4c 2b 4c 4c 4c , vol=972.8 ų 0.658, -4.062, 0.005, 0.084 Reached max relaxation (1500); stopping further generation. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 32.9s 2) Structure inference: 14h 17m 18.9s Total: 14h 30m 51.8s No acceptance; return best result in spg=5 Best inferred-SG score observed: -28.8957