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In3Rh2Sr2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaIn3Rh2Sr2
Crystal Systemmonoclinic
Input SG12
Solved SG62
R20.1498
Chi220.0628
Rwp/Wr89.0494
Statusbest_result
Valid Structures1384
Candidates7
Total Timen/a
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Search Details

Phase 1 SGs34
Phase 2 Pairs3
Refined Structures715
Refine Failures346
Log Preview

ID 1301-607: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.790, -3.820, 0.003, 0.053 95.188,  0.029, 22.924, -42.6, 14.9s
ID 1302-608: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.862, -3.807, 0.002, 0.070 94.149,  0.050, 22.426, -42.1, 10.7s
ID 1303-609: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.636, -3.597, 0.001, 0.080
ID 1304-611: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.707, -3.781, 0.005, 0.082 95.090,  0.031, 22.877, -42.6, 13.4s
ID 1305-612: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.777, -3.628, 0.033, 0.085 94.104,  0.051, 22.405, -42.0, 35.0s
  Refinement failed; continuing search without refined metrics.
ID 1306-613: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.810, -3.796, 0.017, 0.254 [refine-failed]
ID 1307-614: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.752, -3.725, 0.022, 0.094 93.572,  0.061, 22.153, -41.8, 32.3s
ID 1308-616: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.797, -3.795, 0.005, 0.076 93.934,  0.054, 22.324, -42.0, 18.7s
ID 1309-617: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.708, -3.860, 0.004, 0.087 95.249,  0.027, 22.953, -42.6, 45.2s
ID 1310-618: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.634, -3.726, 0.003, 0.092
ID 1311-621: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.689, -3.747, 0.002, 0.071
ID 1312-623: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.808, -3.734, 0.022, 0.095 86.539,  0.197, 18.947, -38.1, 39.4s
ID 1313-624: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.755, -3.837, 0.002, 0.059 94.556,  0.041, 22.621, -42.3, 15.7s
  Refinement failed; continuing search without refined metrics.
ID 1314-625: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.743, -3.814, 0.006, 0.088 [refine-failed]
ID 1315-626: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.720, -3.768, 0.023, 0.176 95.241,  0.028, 22.950, -42.6, 18.2s
  Refinement failed; continuing search without refined metrics.
ID 1316-627: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.775, -3.752, 0.017, 0.086 [refine-failed]
ID 1317-630: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.685, -3.732, 0.006, 0.077
ID 1318-634: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.786, -3.657, 0.002, 0.085 95.212,  0.028, 22.936, -42.6, 13.3s
ID 1319-635: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.682, -3.783, 0.001, 0.094
  Refinement failed; continuing search without refined metrics.
ID 1320-637: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.793, -3.758, 0.011, 0.085 [refine-failed]
ID 1321-638: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.706, -3.807, 0.011, 0.089 95.001,  0.032, 22.834, -42.5, 28.9s
  Refinement failed; continuing search without refined metrics.
ID 1322-643: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.745, -3.842, 0.007, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1323-644: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.815, -3.777, 0.007, 0.052 [refine-failed]
ID 1324-645: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.681, -3.725, 0.001, 0.090
ID 1325-647: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.667, -3.726, 0.003, 0.091
ID 1326-648: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.806, -3.732, 0.002, 0.087 92.820,  0.076, 21.798, -41.4, 41.7s
ID 1327-650: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.739, -3.707, 0.004, 0.081 91.486,  0.103, 21.176, -40.7, 44.1s
ID 1328-652: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.736, -3.805, 0.004, 0.095 94.047,  0.052, 22.378, -42.0, 14.0s
ID 1329-654: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.741, -3.820, 0.001, 0.097 89.359,  0.144, 20.203, -39.6, 25.3s
ID 1330-656: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.712, -3.779, 0.000, 0.074 95.244,  0.027, 22.951, -42.6, 9.9s
ID 1331-658: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.748, -3.816, 0.006, 0.068 93.832,  0.056, 22.276, -41.9, 35.2s
ID 1332-661: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.736, -3.705, 0.005, 0.092 91.896,  0.095, 21.366, -40.9, 16.4s
ID 1333-662: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.773, -3.776, 0.005, 0.079 94.969,  0.033, 22.819, -42.5, 10.3s
ID 1334-665: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.708, -3.779, 0.008, 0.078 95.163,  0.029, 22.912, -42.6, 6.6s
ID 1335-666: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.812, -3.763, 0.003, 0.091 92.702,  0.079, 21.742, -41.3, 14.8s
ID 1336-667: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.767, -3.726, 0.003, 0.076 94.769,  0.037, 22.723, -42.4, 14.1s
  Refinement failed; continuing search without refined metrics.
ID 1337-668: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.716, -3.685, 0.022, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1338-669: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.763, -3.796, 0.006, 0.092 [refine-failed]
ID 1339-671: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.648, -3.775, 0.014, 0.067
ID 1340-672: * 28  17   62 Pnma           6.37 4c 4c 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.552, -3.749, 0.002, 0.088
Metrics: Wr=89.0494, R2=0.1498, Chi2=20.0628, score=-39.4075, accepted=False, E=-3.8466, dE=0.0919

Final refinement results: Wr=89.0494, R2=0.1498, Chi2=20.0628
Best structure saved to 0518/cifs/Match_In3Rh2Sr2_62.cif
WP #2: spg=62, count=2, dof=13, n_wps=6, wyckoff=[['4c', '4c', '4c'], ['8d'], ['4c', '4c']]
ID 1341-137: * 28  16   62 Pnma           6.37 4c 4c 4c 8d 4c 4c ,  vol=756.4 Å³ 0.379, 2.713, 0.103, 0.359
ID 1342-236: * 28  16   62 Pnma           6.37 4c 4c 4c 8d 4c 4c ,  vol=756.4 Å³ 0.579, 5.127, 0.096, 0.417
ID 1343-322: * 28  16   62 Pnma           6.37 4c 4c 4c 8d 4c 4c ,  vol=756.4 Å³ 0.648, 4.302, 0.203, 0.458
ID 1344-418: * 28  16   62 Pnma           6.37 4c 4c 4c 8d 4c 4c ,  vol=756.4 Å³ 0.703, 0.566, 0.213, 0.448
ID 1345-426: * 28  16   62 Pnma           6.37 4c 4c 4c 8d 4c 4c ,  vol=756.4 Å³ 0.449, 2.000, 0.187, 0.336
WP #3: spg=62, count=2, dof=13, n_wps=6, wyckoff=[['4c', '4c', '4c'], ['4c', '4c'], ['8d']]
ID 1346-15: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.691, 2.796, 0.263, 0.430
ID 1347-51: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.621, 3.057, 0.261, 0.437
ID 1348-84: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.611, 4.687, 0.251, 0.467
ID 1349-212: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.476, 2.870, 0.258, 0.479
ID 1350-217: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.573, 9.129, 0.132, 0.499
ID 1351-241: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.315, 8.446, 0.284, 0.384
ID 1352-261: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.527, 2.720, 0.267, 0.439
ID 1353-343: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.711, 2.609, 0.247, 0.363
ID 1354-383: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.558, 5.695, 0.242, 0.242
ID 1355-404: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.617, 3.001, 0.282, 0.463
ID 1356-443: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.672, 2.753, 0.237, 0.372
ID 1357-448: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.421, 5.483, 0.236, 0.305
ID 1358-541: * 28  16   62 Pnma           6.37 4c 4c 4c 4c 4c 8d ,  vol=756.4 Å³ 0.743, 2.465, 0.226, 0.398
WP #4: spg=62, count=6, dof=13, n_wps=6, wyckoff=[['8d', '4c'], ['4c', '4c'], ['4c', '4c']]
ID 1359-1: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.566, 3.997, 0.284, 0.461
ID 1360-47: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.626, -0.463, 0.138, 0.476
ID 1361-53: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.508, -1.492, 0.090, 0.458
ID 1362-67: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.332, 5.810, 0.196, 0.386
ID 1363-94: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.469, -0.223, 0.022, 0.337
ID 1364-175: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.689, -0.394, 0.003, 0.235
ID 1365-176: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.646, -0.270, 0.022, 0.205
ID 1366-190: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.663, 4.116, 0.210, 0.444
ID 1367-192: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.399, 4.211, 0.281, 0.270
ID 1368-198: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.521, 4.410, 0.270, 0.476
ID 1369-215: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.272, 5.687, 0.166, 0.295
ID 1370-222: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.544, -0.535, 0.176, 0.434
ID 1371-227: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.515, -0.541, 0.056, 0.267
ID 1372-238: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.572, -0.294, 0.028, 0.379
ID 1373-317: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.627, -0.289, 0.041, 0.239
ID 1374-319: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.621, -0.391, 0.017, 0.329
ID 1375-405: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.619, -0.569, 0.089, 0.149
ID 1376-423: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.655, 0.363, 0.043, 0.324
ID 1377-473: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.311, 5.436, 0.196, 0.428
ID 1378-474: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.463, 0.059, 0.037, 0.488
ID 1379-527: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.549, -0.548, 0.015, 0.356
ID 1380-565: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.410, 4.430, 0.262, 0.437
ID 1381-579: * 28  16   62 Pnma           6.37 8d 4c 4c 4c 4c 4c ,  vol=756.4 Å³ 0.566, -0.087, 0.081, 0.296
WP #5: spg=62, count=2, dof=11, n_wps=4, wyckoff=[['8d', '4c'], ['8d'], ['8d']]
ID 1382-51: * 28  14   62 Pnma           6.37 8d 4c 8d 8d ,  vol=756.4 Å³ 0.270, 11.664, 0.244, 0.464
ID 1383-186: * 28  14   62 Pnma           6.37 8d 4c 8d 8d ,  vol=756.4 Å³ 0.146, 8.935, 0.090, 0.328
ID 1384-323: * 28  14   62 Pnma           6.37 8d 4c 8d 8d ,  vol=756.4 Å³ 0.212, 12.052, 0.178, 0.438