element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.7505', '0.50509626', '0.44380617', '0.37942667', '0.78739139', '0.88963538', '0.26951641', '0.66260155', '0.54633764', '0.98819337', '0.78771117', '0.045955259', '0.53274724', '0.95388268', '0.51657668', '0.98290451', '0.89336796', '0.36296868', '0.90510028', '0.56173836', '0.35352169', '0.40095184', '0.44013226', '0.35128739', '0.15957295', '0.51602588', '0.44726846', '0.11851224', '0.16703903', '0.33170272', '0.2185833', '0.59460089', '0.3878413', '0.067748638', '0.40705511', '0.32656071', '0.018266597', '0.1521098', '0.32947064', '0.7578677', '0.37914778', '0.33866371', '0.75722335', '0.73490962', '0.38964177', '0.046295614', '0.76341842', '0.44151591', '0.78121975', '0.23213813', '0.46351481', '0.35441237', '0.4572244', '0.47471546', '0.85764997', '0.57154484', '0.37323924', '0.11769023', '0.24173135', '0.49618991', '0.28606074', '0.59534554', '0.37358292', '0.19772832', '0.750556'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.37942667] [0. 0. 0.78739139] [0.25 0.38963538 0.76951641] [0.25 0.16260155 0.04633764] [0.36296868 0.40510028 0.06173836] [0.35352169 0.90095184 0.94013226] [0.25 0.48819337 0.28771117] [0.25 0.54595526 0.03274724] [0.35128739 0.65957295 0.01602588] [0.25 0.45388268 0.01657668] [0.25 0.48290451 0.39336796] [0.44726846 0.61851224 0.66703903] [0.33170272 0.7185833 0.09460089] [0.3878413 0.56774864 0.90705511] [0.32656071 0.5182666 0.6521098 ] [0.32947064 0.2578677 0.87914778] [0.33866371 0.25722335 0.23490962] [0.38964177 0.54629561 0.26341842] [0.44151591 0.28121975 0.73213813] [0.46351481 0.85441237 0.9572244 ] [0.47471546 0.35764997 0.07154484] [0.37323924 0.61769023 0.74173135] [0.49618991 0.78606074 0.09534554] [0.37358292 0.69772832 0.250556 ]] spacegroup = 40 cell = [[20.7505, 0, 0], [0, 10.481, 0], [0, 0, 9.2092]] ========================================= Step Time Energy fmax BFGS: 0 18:44:04 -729.177726 38.3913 BFGS: 1 18:44:06 -786.636502 15.2182 BFGS: 2 18:44:08 -811.795996 19.1366 BFGS: 3 18:44:10 -825.581733 10.8682 BFGS: 4 18:44:13 -837.465084 8.2825 BFGS: 5 18:44:16 -845.903858 6.0523 BFGS: 6 18:44:21 -851.916798 6.1704 BFGS: 7 18:44:22 -857.438175 6.9723 BFGS: 8 18:44:24 -863.000286 8.3878 BFGS: 9 18:44:27 -868.041706 9.6904 BFGS: 10 18:44:31 -876.007546 12.5058 BFGS: 11 18:44:35 -885.608584 14.0497 BFGS: 12 18:44:41 -889.824692 38.3619 BFGS: 13 18:44:45 -894.516216 26.4586 BFGS: 14 18:44:48 -897.987126 21.8967 BFGS: 15 18:44:50 -903.689382 11.2860 BFGS: 16 18:44:54 -909.038699 5.2747 BFGS: 17 18:44:56 -913.524513 7.0470 BFGS: 18 18:44:59 -917.795419 8.8948 BFGS: 19 18:45:03 -922.222302 10.3370 BFGS: 20 18:45:08 -926.697850 11.6048 BFGS: 21 18:45:12 -931.256058 12.6660 BFGS: 22 18:45:15 -935.801251 13.6659 BFGS: 23 18:45:18 -940.325670 14.4790 BFGS: 24 18:45:21 -944.821717 15.2087 BFGS: 25 18:45:24 -949.295766 15.7793 BFGS: 26 18:45:27 -953.812265 16.2381 BFGS: 27 18:45:30 -958.311381 16.5756 BFGS: 28 18:45:33 -962.869917 16.7673 BFGS: 29 18:45:35 -967.352536 16.8389 BFGS: 30 18:45:39 -971.819569 16.7739 BFGS: 31 18:45:41 -976.103609 16.7035 BFGS: 32 18:45:45 -980.426376 16.5821 BFGS: 33 18:45:51 -984.667309 16.5055 BFGS: 34 18:45:53 -988.990736 16.3655 BFGS: 35 18:45:56 -993.295413 16.2194 BFGS: 36 18:45:57 -997.649982 15.9990 BFGS: 37 18:45:59 -1001.979566 15.7520 BFGS: 38 18:46:01 -1006.346159 15.4394 BFGS: 39 18:46:02 -1010.718168 15.0884 BFGS: 40 18:46:04 -1015.135871 14.6938 BFGS: 41 18:46:06 -1019.591486 14.2641 BFGS: 42 18:46:08 -1024.081007 13.7850 BFGS: 43 18:46:10 -1028.586947 13.2663 BFGS: 44 18:46:12 -1033.112055 12.6852 BFGS: 45 18:46:14 -1037.604867 12.0885 BFGS: 46 18:46:16 -1042.102006 13.3713 BFGS: 47 18:46:17 -1046.521483 16.8473 BFGS: 48 18:46:19 -1050.905981 19.2699 BFGS: 49 18:46:20 -1055.252913 22.4224 BFGS: 50 18:46:21 -1059.627234 25.2681 BFGS: 51 18:46:23 -1064.012467 28.2276 BFGS: 52 18:46:24 -1068.358587 30.7962 BFGS: 53 18:46:26 -1072.621867 32.5280 BFGS: 54 18:46:28 -1076.920205 33.9179 BFGS: 55 18:46:30 -1081.348187 34.8560 BFGS: 56 18:46:31 -1085.790892 36.1474 BFGS: 57 18:46:32 -1090.254081 37.2455 BFGS: 58 18:46:35 -1094.701059 38.2631 BFGS: 59 18:46:36 -1099.107368 38.9673 BFGS: 60 18:46:38 -1103.356713 39.8387 BFGS: 61 18:46:40 -1107.445426 39.2002 BFGS: 62 18:46:41 -1111.226486 40.5423 BFGS: 63 18:46:42 -1115.029304 37.9901 BFGS: 64 18:46:43 -1118.683538 38.3202 BFGS: 65 18:46:44 -1122.363623 36.9820 BFGS: 66 18:46:46 -1126.087175 35.8522 BFGS: 67 18:46:47 -1129.864465 34.7770 BFGS: 68 18:46:49 -1133.707219 33.5609 BFGS: 69 18:46:51 -1137.561197 32.3560 BFGS: 70 18:46:53 -1141.442010 31.6474 BFGS: 71 18:46:54 -1145.332076 30.8729 BFGS: 72 18:46:55 -1149.248334 30.2287 BFGS: 73 18:46:56 -1153.167239 29.3556 BFGS: 74 18:46:57 -1157.102437 28.6571 BFGS: 75 18:46:58 -1161.045724 27.8777 BFGS: 76 18:46:59 -1164.993288 27.1240 BFGS: 77 18:47:01 -1168.949514 26.3590 BFGS: 78 18:47:03 -1172.904563 25.5989 BFGS: 79 18:47:05 -1176.872382 25.0585 BFGS: 80 18:47:06 -1180.827410 25.7561 BFGS: 81 18:47:07 -1184.798639 26.8658 BFGS: 82 18:47:07 -1188.766051 28.1887 BFGS: 83 18:47:07 -1192.738526 29.8044 BFGS: 84 18:47:08 -1196.710513 31.7231 BFGS: 85 18:47:08 -1200.680409 34.5891 BFGS: 86 18:47:09 -1204.641115 37.3643 BFGS: 87 18:47:09 -1208.584308 40.0453 BFGS: 88 18:47:10 -1212.491113 42.3560 BFGS: 89 18:47:12 -1216.357296 44.3384 BFGS: 90 18:47:15 -1220.191253 45.6335 BFGS: 91 18:47:18 -1224.031995 46.6437 BFGS: 92 18:47:19 -1227.891528 46.9398 BFGS: 93 18:47:23 -1231.770378 47.0885 BFGS: 94 18:47:24 -1235.650928 46.5062 BFGS: 95 18:47:26 -1239.543579 46.0756 BFGS: 96 18:47:30 -1243.416162 44.8915 BFGS: 97 18:47:31 -1247.287717 44.2796 BFGS: 98 18:47:33 -1251.128258 42.9217 BFGS: 99 18:47:34 -1254.960559 42.2307 BFGS: 100 18:47:35 -1258.768484 40.9236 BFGS: 101 18:47:36 -1262.547453 40.0270 BFGS: 102 18:47:38 -1266.301796 38.7383 BFGS: 103 18:47:39 -1269.995207 37.6738 BFGS: 104 18:47:40 -1273.675728 36.2115 BFGS: 105 18:47:42 -1277.260340 35.2384 BFGS: 106 18:47:45 -1280.868858 33.6390 BFGS: 107 18:47:46 -1284.401148 32.4565 BFGS: 108 18:47:47 -1287.931488 31.1036 BFGS: 109 18:47:49 -1291.436369 29.7685 BFGS: 110 18:47:50 -1294.932679 28.5179 BFGS: 111 18:47:52 -1298.426969 27.1644 BFGS: 112 18:47:56 -1301.916689 25.8894 BFGS: 113 18:47:57 -1305.407634 24.5978 BFGS: 114 18:47:59 -1308.890202 23.5784 BFGS: 115 18:48:01 -1312.373045 22.5423 BFGS: 116 18:48:02 -1315.837938 21.5144 BFGS: 117 18:48:04 -1319.304661 20.4931 BFGS: 118 18:48:04 -1322.746740 19.4694 BFGS: 119 18:48:06 -1326.185517 18.4667 BFGS: 120 18:48:07 -1329.603825 18.0563 BFGS: 121 18:48:09 -1333.014701 18.0268 BFGS: 122 18:48:11 -1336.415224 18.0045 BFGS: 123 18:48:12 -1339.808639 17.9929 BFGS: 124 18:48:14 -1343.198188 17.9824 BFGS: 125 18:48:15 -1346.581446 17.9827 BFGS: 126 18:48:17 -1349.967863 17.9801 BFGS: 127 18:48:19 -1353.349908 17.9741 BFGS: 128 18:48:22 -1356.734411 17.9619 BFGS: 129 18:48:24 -1360.115308 17.9441 BFGS: 130 18:48:26 -1363.496588 17.9193 BFGS: 131 18:48:28 -1366.868647 18.1098 BFGS: 132 18:48:29 -1370.241414 18.8780 BFGS: 133 18:48:30 -1373.604450 19.7177 BFGS: 134 18:48:30 -1376.967420 20.4576 BFGS: 135 18:48:31 -1380.316008 21.2919 BFGS: 136 18:48:32 -1383.662661 21.9661 BFGS: 137 18:48:33 -1386.979664 22.7888 BFGS: 138 18:48:34 -1390.284687 23.3414 BFGS: 139 18:48:36 -1393.537006 24.1500 BFGS: 140 18:48:38 -1396.777529 24.5763 BFGS: 141 18:48:40 -1399.973790 25.3194 BFGS: 142 18:48:43 -1403.186592 25.7604 BFGS: 143 18:48:44 -1406.413852 26.3278 BFGS: 144 18:48:47 -1409.685798 26.8668 BFGS: 145 18:48:48 -1413.012483 27.2857 BFGS: 146 18:48:48 -1416.386971 27.7841 BFGS: 147 18:48:50 -1419.815226 28.0815 BFGS: 148 18:48:51 -1423.282720 28.4609 BFGS: 149 18:48:52 -1426.793040 28.6270 BFGS: 150 18:48:55 -1430.329861 28.8625 BFGS: 151 18:48:57 -1433.893492 28.9256 BFGS: 152 18:48:59 -1437.474108 29.0214 BFGS: 153 18:49:01 -1441.066838 29.0039 BFGS: 154 18:49:03 -1444.667057 28.9617 BFGS: 155 18:49:07 -1448.267591 28.8608 BFGS: 156 18:49:08 -1451.866155 28.6763 BFGS: 157 18:49:10 -1455.455750 28.4916 BFGS: 158 18:49:12 -1459.039643 28.1659 BFGS: 159 18:49:13 -1462.608899 27.8707 BFGS: 160 18:49:15 -1466.173477 27.4128 BFGS: 161 18:49:17 -1469.725158 26.9893 BFGS: 162 18:49:20 -1473.273974 26.4106 BFGS: 163 18:49:20 -1476.807019 26.3744 BFGS: 164 18:49:22 -1480.332454 26.3703 BFGS: 165 18:49:24 -1483.834378 26.3227 BFGS: 166 18:49:26 -1487.317788 26.1148 BFGS: 167 18:49:28 -1490.754916 25.8586 BFGS: 168 18:49:30 -1494.148855 26.6694 BFGS: 169 18:49:31 -1497.478930 28.1167 BFGS: 170 18:49:32 -1500.766091 29.4217 BFGS: 171 18:49:32 -1504.010975 30.6979 BFGS: 172 18:49:32 -1507.240378 31.9837 BFGS: 173 18:49:33 -1510.480707 33.0322 BFGS: 174 18:49:34 -1513.745479 34.2462 BFGS: 175 18:49:35 -1517.063112 35.1055 BFGS: 176 18:49:36 -1520.427657 36.1738 BFGS: 177 18:49:37 -1523.805730 36.8794 BFGS: 178 18:49:39 -1527.182010 37.6578 BFGS: 179 18:49:40 -1530.549763 38.2522 BFGS: 180 18:49:42 -1533.923867 38.6371 BFGS: 181 18:49:45 -1537.285411 39.1102 BFGS: 182 18:49:46 -1540.662341 39.2468 BFGS: 183 18:49:48 -1544.043777 39.4492 BFGS: 184 18:49:49 -1547.445082 39.5026 BFGS: 185 18:49:50 -1550.857104 39.4262 BFGS: 186 18:49:53 -1554.282433 39.3060 BFGS: 187 18:49:53 -1557.711706 39.0455 BFGS: 188 18:49:54 -1561.143389 38.7291 BFGS: 189 18:49:55 -1564.571962 38.3165 BFGS: 190 18:49:56 -1567.995841 37.8548 BFGS: 191 18:49:57 -1571.407996 37.3449 BFGS: 192 18:49:57 -1574.804619 36.8267 BFGS: 193 18:49:58 -1578.174634 36.3086 BFGS: 194 18:49:59 -1581.506954 35.8564 BFGS: 195 18:50:00 -1584.796018 35.9580 BFGS: 196 18:50:02 -1588.027825 37.3539 BFGS: 197 18:50:02 -1591.230354 38.4265 BFGS: 198 18:50:03 -1594.386101 39.2102 BFGS: 199 18:50:05 -1597.554499 40.3416 BFGS: 200 18:50:05 -1600.682171 40.6047 BFGS: 201 18:50:07 -1603.837106 41.5672 BFGS: 202 18:50:07 -1606.951729 41.8218 BFGS: 203 18:50:10 -1610.069810 42.2512 BFGS: 204 18:50:12 -1613.134025 42.7423 BFGS: 205 18:50:15 -1616.165157 42.4990 BFGS: 206 18:50:18 -1619.135500 43.1757 BFGS: 207 18:50:20 -1622.055482 42.7202 BFGS: 208 18:50:21 -1624.943418 43.0184 BFGS: 209 18:50:22 -1627.790045 42.7706 BFGS: 210 18:50:24 -1630.639807 42.5513 BFGS: 211 18:50:26 -1633.473329 42.4510 BFGS: 212 18:50:28 -1636.321839 42.0364 BFGS: 213 18:50:31 -1639.174465 41.7963 BFGS: 214 18:50:33 -1642.034000 41.3037 BFGS: 215 18:50:35 -1644.887050 40.9062 BFGS: 216 18:50:36 -1647.732844 40.3781 BFGS: 217 18:50:37 -1650.559898 39.7698 BFGS: 218 18:50:39 -1653.375195 39.2668 BFGS: 219 18:50:41 -1656.179680 38.4597 BFGS: 220 18:50:43 -1658.968709 37.8826 BFGS: 221 18:50:47 -1661.756441 36.9994 BFGS: 222 18:50:47 -1664.520212 36.2914 BFGS: 223 18:50:49 -1667.286487 35.3813 BFGS: 224 18:50:52 -1670.024635 34.5479 BFGS: 225 18:50:53 -1672.762145 33.6615 BFGS: 226 18:50:55 -1675.475423 32.7531 BFGS: 227 18:50:56 -1678.176670 31.8874 BFGS: 228 18:50:57 -1680.859229 30.9723 BFGS: 229 18:50:59 -1683.511497 30.1136 BFGS: 230 18:51:00 -1686.147676 29.2423 BFGS: 231 18:51:02 -1688.731354 28.3761 BFGS: 232 18:51:04 -1691.303629 27.5904 BFGS: 233 18:51:06 -1693.793922 26.7144 BFGS: 234 18:51:08 -1696.266600 25.9882 BFGS: 235 18:51:09 -1698.655611 25.1912 BFGS: 236 18:51:10 -1700.987841 24.4477 BFGS: 237 18:51:11 -1703.259404 23.7868 BFGS: 238 18:51:12 -1705.441047 23.0322 BFGS: 239 18:51:13 -1707.568974 22.4593 BFGS: 240 18:51:15 -1709.608504 21.7685 BFGS: 241 18:51:17 -1711.594025 21.2328 BFGS: 242 18:51:19 -1713.510858 20.6140 BFGS: 243 18:51:22 -1715.382384 20.0913 BFGS: 244 18:51:23 -1717.206458 19.5354 BFGS: 245 18:51:24 -1718.997780 19.0202 BFGS: 246 18:51:27 -1720.761446 18.5155 BFGS: 247 18:51:29 -1722.504909 18.0057 BFGS: 248 18:51:30 -1724.235924 17.5335 BFGS: 249 18:51:33 -1725.958535 17.0347 BFGS: 250 18:51:34 -1727.677642 16.5733 BFGS: 251 18:51:35 -1729.396790 16.0956 BFGS: 252 18:51:37 -1731.119597 15.6327 BFGS: 253 18:51:38 -1732.848989 15.1693 BFGS: 254 18:51:40 -1734.585338 14.7053 BFGS: 255 18:51:42 -1736.330563 14.2506 BFGS: 256 18:51:43 -1738.082620 13.8305 BFGS: 257 18:51:45 -1739.843216 13.7814 BFGS: 258 18:51:47 -1741.609920 13.7299 BFGS: 259 18:51:48 -1743.383002 13.6777 BFGS: 260 18:51:49 -1745.160070 13.6242 BFGS: 261 18:51:50 -1746.940270 13.5653 BFGS: 262 18:51:51 -1748.721747 13.5042 BFGS: 263 18:51:52 -1750.504253 13.4357 BFGS: 264 18:51:53 -1752.284894 13.3662 BFGS: 265 18:51:54 -1754.063281 13.2869 BFGS: 266 18:51:55 -1755.837390 13.2057 BFGS: 267 18:51:55 -1757.606755 13.1156 BFGS: 268 18:51:57 -1759.369598 13.0250 BFGS: 269 18:51:57 -1761.125828 12.9256 BFGS: 270 18:52:00 -1762.872197 12.8268 BFGS: 271 18:52:01 -1764.609047 12.7189 BFGS: 272 18:52:02 -1766.334099 12.6196 BFGS: 273 18:52:04 -1768.048169 12.5042 BFGS: 274 18:52:08 -1769.741847 12.3992 BFGS: 275 18:52:10 -1771.413188 12.2849 BFGS: 276 18:52:11 -1773.063062 12.1836 BFGS: 277 18:52:13 -1774.690783 12.0737 BFGS: 278 18:52:15 -1776.296912 11.9778 BFGS: 279 18:52:16 -1777.881143 11.8757 BFGS: 280 18:52:18 -1779.444633 11.7900 BFGS: 281 18:52:21 -1780.987207 11.7005 BFGS: 282 18:52:21 -1782.510461 11.6276 BFGS: 283 18:52:23 -1784.015291 11.5536 BFGS: 284 18:52:24 -1785.500605 11.4987 BFGS: 285 18:52:27 -1786.969607 11.4404 BFGS: 286 18:52:28 -1788.423153 11.3989 BFGS: 287 18:52:29 -1789.862877 11.3582 BFGS: 288 18:52:31 -1791.288808 11.3282 BFGS: 289 18:52:33 -1792.701480 11.3035 BFGS: 290 18:52:34 -1794.103344 11.2906 BFGS: 291 18:52:36 -1795.494180 11.2825 BFGS: 292 18:52:37 -1796.875760 11.2827 BFGS: 293 18:52:38 -1798.249427 11.2883 BFGS: 294 18:52:38 -1799.615587 11.3025 BFGS: 295 18:52:39 -1800.975070 11.3203 BFGS: 296 18:52:40 -1802.323543 11.3455 BFGS: 297 18:52:42 -1803.661270 11.3844 BFGS: 298 18:52:43 -1804.988788 11.4211 BFGS: 299 18:52:44 -1806.308656 11.4654 BFGS: 300 18:52:46 -1807.620577 11.5148 BFGS: 301 18:52:48 -1808.926858 11.5704 BFGS: 302 18:52:50 -1810.227188 11.6303 BFGS: 303 18:52:52 -1811.524105 11.6961 BFGS: 304 18:52:54 -1812.817154 11.7651 BFGS: 305 18:52:57 -1814.109735 11.8411 BFGS: 306 18:52:58 -1815.400436 11.9187 BFGS: 307 18:52:59 -1816.692608 12.0011 BFGS: 308 18:53:00 -1817.984454 12.0850 BFGS: 309 18:53:00 -1819.279405 12.1733 BFGS: 310 18:53:00 -1820.576227 12.2639 BFGS: 311 18:53:01 -1821.877058 12.3559 BFGS: 312 18:53:02 -1823.178956 12.4477 BFGS: 313 18:53:04 -1824.484842 12.5401 BFGS: 314 18:53:05 -1825.792236 12.6316 BFGS: 315 18:53:06 -1827.102950 12.7230 BFGS: 316 18:53:07 -1828.413993 12.8152 BFGS: 317 18:53:08 -1829.727870 12.9028 BFGS: 318 18:53:09 -1831.041503 12.9948 BFGS: 319 18:53:10 -1832.355811 13.0749 BFGS: 320 18:53:11 -1833.668217 13.1538 BFGS: 321 18:53:12 -1834.979628 13.2272 BFGS: 322 18:53:13 -1836.286912 13.2973 BFGS: 323 18:53:15 -1837.591048 13.3614 BFGS: 324 18:53:18 -1838.888792 13.4194 BFGS: 325 18:53:19 -1840.181000 13.4724 BFGS: 326 18:53:20 -1841.465127 13.5194 BFGS: 327 18:53:22 -1842.742154 13.6472 BFGS: 328 18:53:24 -1844.007867 13.7891 BFGS: 329 18:53:26 -1845.264600 13.9281 BFGS: 330 18:53:27 -1846.508659 14.0603 BFGS: 331 18:53:29 -1847.742393 14.1898 BFGS: 332 18:53:31 -1848.962944 14.3098 BFGS: 333 18:53:32 -1850.172452 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-2691.029917 16.9136 BFGS: 1814 19:33:53 -2691.627739 16.7982 BFGS: 1815 19:33:54 -2692.224943 16.6794 BFGS: 1816 19:33:56 -2692.820909 16.5607 BFGS: 1817 19:33:57 -2693.414860 16.4400 BFGS: 1818 19:33:59 -2694.008363 16.3199 BFGS: 1819 19:34:01 -2694.599208 16.1967 BFGS: 1820 19:34:02 -2695.187549 16.0727 BFGS: 1821 19:34:04 -2695.771450 15.9493 BFGS: 1822 19:34:05 -2696.355398 15.8214 BFGS: 1823 19:34:09 -2696.936314 15.6938 BFGS: 1824 19:34:14 -2697.514764 15.5642 BFGS: 1825 19:34:16 -2698.091028 15.4331 BFGS: 1826 19:34:17 -2698.662466 15.3007 BFGS: 1827 19:34:20 -2699.233367 15.1669 BFGS: 1828 19:34:22 -2699.801783 15.0311 BFGS: 1829 19:34:25 -2700.369641 14.8930 BFGS: 1830 19:34:26 -2700.933150 14.7544 BFGS: 1831 19:34:27 -2701.495224 14.6140 BFGS: 1832 19:34:29 -2702.052497 14.4735 BFGS: 1833 19:34:31 -2702.608487 14.3299 BFGS: 1834 19:34:33 -2703.160770 14.1849 BFGS: 1835 19:34:36 -2703.711089 14.0385 BFGS: 1836 19:34:37 -2704.258057 13.8900 BFGS: 1837 19:34:42 -2704.802846 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8.0996 BFGS: 1987 19:39:17 -2751.447740 8.1346 BFGS: 1988 19:39:20 -2751.611909 8.1701 BFGS: 1989 19:39:22 -2751.775992 8.2069 BFGS: 1990 19:39:24 -2751.939933 8.2439 BFGS: 1991 19:39:26 -2752.103755 8.2821 BFGS: 1992 19:39:27 -2752.267451 8.3206 BFGS: 1993 19:39:28 -2752.431077 8.3603 BFGS: 1994 19:39:30 -2752.594544 8.4003 BFGS: 1995 19:39:31 -2752.757893 8.4414 BFGS: 1996 19:39:33 -2752.921129 8.4828 BFGS: 1997 19:39:35 -2753.084158 8.5253 BFGS: 1998 19:39:37 -2753.247115 8.5679 BFGS: 1999 19:39:38 -2753.410029 8.6119 BFGS: 2000 19:39:40 -2753.572907 8.6551 BFGS: 2001 19:39:41 -2753.735049 8.7020 BFGS: 2002 19:39:44 -2753.897645 8.7470 BFGS: 2003 19:39:46 -2754.059507 8.7948 BFGS: 2004 19:39:50 -2754.221874 8.8402 BFGS: 2005 19:39:52 -2754.384078 8.8853 BFGS: 2006 19:39:58 -2754.545574 8.9331 BFGS: 2007 19:40:00 -2754.707452 8.9832 BFGS: 2008 19:40:01 -2754.869413 9.0316 BFGS: 2009 19:40:03 -2755.031714 9.0829 BFGS: 2010 19:40:05 -2755.193850 9.1329 BFGS: 2011 19:40:07 -2755.356082 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-2838.081439 1.5646 BFGS: 2560 19:56:43 -2838.082752 1.5921 BFGS: 2561 19:56:45 -2838.083712 1.6131 BFGS: 2562 19:56:47 -2838.084562 1.6221 BFGS: 2563 19:56:48 -2838.085517 1.6283 BFGS: 2564 19:56:50 -2838.086998 1.6265 BFGS: 2565 19:56:53 -2838.089196 1.6212 BFGS: 2566 19:56:56 -2838.092154 1.6059 BFGS: 2567 19:56:57 -2838.095761 1.5884 BFGS: 2568 19:56:58 -2838.100455 1.5609 BFGS: 2569 19:56:59 -2838.107158 1.5289 BFGS: 2570 19:57:00 -2838.117536 1.4773 BFGS: 2571 19:57:00 -2838.132441 1.5522 BFGS: 2572 19:57:03 -2838.149815 1.5547 BFGS: 2573 19:57:04 -2838.165450 1.4108 BFGS: 2574 19:57:05 -2838.175797 1.3643 BFGS: 2575 19:57:06 -2838.182005 1.3871 BFGS: 2576 19:57:07 -2838.185755 1.3936 BFGS: 2577 19:57:09 -2838.188233 1.3856 BFGS: 2578 19:57:12 -2838.189754 1.3738 BFGS: 2579 19:57:13 -2838.190712 1.3639 BFGS: 2580 19:57:14 -2838.191487 1.3570 BFGS: 2581 19:57:14 -2838.192387 1.3502 BFGS: 2582 19:57:15 -2838.193779 1.3442 BFGS: 2583 19:57:16 -2838.196345 1.3390 BFGS: 2584 19:57:17 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-2838.602080 1.3152 BFGS: 2635 19:58:45 -2838.602080 1.3153 BFGS: 2636 19:58:47 -2838.602080 1.3153 BFGS: 2637 19:58:48 -2838.602080 1.3154 BFGS: 2638 19:58:51 -2838.602080 1.3156 BFGS: 2639 19:58:52 -2838.602080 1.3159 BFGS: 2640 19:58:52 -2838.602081 1.3164 BFGS: 2641 19:58:53 -2838.602082 1.3171 BFGS: 2642 19:58:54 -2838.602086 1.3183 BFGS: 2643 19:58:55 -2838.602097 1.3203 BFGS: 2644 19:58:58 -2838.602126 1.3234 BFGS: 2645 19:58:59 -2838.602199 1.3283 BFGS: 2646 19:59:00 -2838.602392 1.3360 BFGS: 2647 19:59:02 -2838.602893 1.3478 BFGS: 2648 19:59:03 -2838.604198 1.3651 BFGS: 2649 19:59:05 -2838.607581 1.3884 BFGS: 2650 19:59:08 -2838.616248 1.4140 BFGS: 2651 19:59:09 -2838.636981 1.4231 BFGS: 2652 19:59:12 -2838.660530 1.3992 BFGS: 2653 19:59:12 -2838.689146 1.3527 BFGS: 2654 19:59:14 -2838.721020 1.2893 BFGS: 2655 19:59:20 -2838.754868 1.2138 BFGS: 2656 19:59:22 -2838.788085 1.1318 BFGS: 2657 19:59:23 -2838.822324 1.0402 BFGS: 2658 19:59:23 -2838.855680 0.9412 BFGS: 2659 19:59:24 -2838.887346 0.8360 BFGS: 2660 19:59:25 -2838.916902 0.7244 BFGS: 2661 19:59:27 -2838.944480 0.6047 BFGS: 2662 19:59:28 -2838.966602 0.4834 BFGS: 2663 19:59:29 -2838.982955 0.3721 BFGS: 2664 19:59:30 -2838.995878 0.2512 BFGS: 2665 19:59:33 -2839.003858 0.1293 BFGS: 2666 19:59:34 -2839.006691 0.0140 BFGS: 2667 19:59:37 -2839.006702 0.0089 BFGS: 2668 19:59:41 -2839.006709 0.0014 BFGS: 2669 19:59:42 -2839.006709 0.0007 BFGS: 2670 19:59:44 -2839.006710 0.0002 BFGS: 2671 19:59:47 -2839.006710 0.0001 BFGS: 2672 19:59:49 -2839.006710 0.0000 BFGS: 2673 19:59:53 -2839.006710 0.0000 BFGS: 2674 19:59:55 -2839.006710 0.0000 BFGS: 2675 19:59:56 -2839.006710 0.0000 BFGS: 2676 19:59:59 -2839.006710 0.0000 BFGS: 2677 20:00:02 -2839.006710 0.0000 BFGS: 2678 20:00:07 -2839.006710 0.0000 BFGS: 2679 20:00:11 -2839.006710 0.0000 BFGS: 2680 20:00:15 -2839.006710 0.0000 BFGS: 2681 20:00:16 -2839.006710 0.0000 Minimization converged after 2681 steps. Maximum force component: 9.096110620975227e-09 eV/Angstrom Maximum stress component: 1.9178770716357966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.38936908] [0.5 0. 0.38936908] [0. 0.5 0.88936908] [0.5 0.5 0.88936908] [0. 0. 0.90564708] [0.5 0. 0.90564708] [0. 0.5 0.40564708] [0.5 0.5 0.40564708] [0.25 0.20110561 0.59448879] [0.75 0.79889439 0.59448879] [0.25 0.70110561 0.09448879] [0.75 0.29889439 0.09448879] [0.25 0.28322035 0.10602422] [0.75 0.71677965 0.10602422] [0.25 0.78322035 0.60602422] [0.75 0.21677965 0.60602422] [0.34291836 0.50262409 0.13687854] [0.65708164 0.49737591 0.13687854] [0.84291836 0.49737591 0.13687854] [0.15708164 0.50262409 0.13687854] [0.34291836 0.00262409 0.63687854] [0.65708164 0.99737591 0.63687854] [0.84291836 0.99737591 0.63687854] [0.15708164 0.00262409 0.63687854] [0.34271136 0.07412855 0.13748699] [0.65728864 0.92587145 0.13748699] [0.84271136 0.92587145 0.13748699] [0.15728864 0.07412855 0.13748699] [0.34271136 0.57412855 0.63748699] [0.65728864 0.42587145 0.63748699] [0.84271136 0.42587145 0.63748699] [0.15728864 0.57412855 0.63748699] [0.25 0.85810952 0.25690398] [0.75 0.14189048 0.25690398] [0.25 0.35810952 0.75690398] [0.75 0.64189048 0.75690398] [0.25 0.46367593 0.65960276] [0.75 0.53632407 0.65960276] [0.25 0.96367593 0.15960276] [0.75 0.03632407 0.15960276] [0.44051887 0.75484233 0.02015185] [0.55948113 0.24515767 0.02015185] [0.94051887 0.24515767 0.02015185] [0.05948113 0.75484233 0.02015185] [0.44051887 0.25484233 0.52015185] [0.55948113 0.74515767 0.52015185] [0.94051887 0.74515767 0.52015185] [0.05948113 0.25484233 0.52015185] [0.25 0.38958288 0.59540406] [0.75 0.61041712 0.59540406] [0.25 0.88958288 0.09540406] [0.75 0.11041712 0.09540406] [0.25 0.93333747 0.32010912] [0.75 0.06666253 0.32010912] [0.25 0.43333747 0.82010912] [0.75 0.56666253 0.82010912] [0.48128784 0.67588079 0.67500817] [0.51871216 0.32411921 0.67500817] [0.98128784 0.32411921 0.67500817] [0.01871216 0.67588079 0.67500817] [0.48128784 0.17588079 0.17500817] [0.51871216 0.82411921 0.17500817] [0.98128784 0.82411921 0.17500817] [0.01871216 0.17588079 0.17500817] [0.39332436 0.71131299 0.0661601 ] [0.60667564 0.28868701 0.0661601 ] [0.89332436 0.28868701 0.0661601 ] [0.10667564 0.71131299 0.0661601 ] [0.39332436 0.21131299 0.5661601 ] [0.60667564 0.78868701 0.5661601 ] [0.89332436 0.78868701 0.5661601 ] [0.10667564 0.21131299 0.5661601 ] [0.43740292 0.80534744 0.15241983] [0.56259708 0.19465256 0.15241983] [0.93740292 0.19465256 0.15241983] [0.06259708 0.80534744 0.15241983] [0.43740292 0.30534744 0.65241983] [0.56259708 0.69465256 0.65241983] [0.93740292 0.69465256 0.65241983] [0.06259708 0.30534744 0.65241983] [0.40996151 0.73472348 0.68014505] [0.59003849 0.26527652 0.68014505] [0.90996151 0.26527652 0.68014505] [0.09003849 0.73472348 0.68014505] [0.40996151 0.23472348 0.18014505] [0.59003849 0.76527652 0.18014505] [0.90996151 0.76527652 0.18014505] [0.09003849 0.23472348 0.18014505] [0.43573271 0.19681257 0.97710378] [0.56426729 0.80318743 0.97710378] [0.93573271 0.80318743 0.97710378] [0.06426729 0.19681257 0.97710378] [0.43573271 0.69681257 0.47710378] [0.56426729 0.30318743 0.47710378] [0.93573271 0.30318743 0.47710378] [0.06426729 0.69681257 0.47710378] [0.40370086 0.29866038 0.99133029] [0.59629914 0.70133962 0.99133029] [0.90370086 0.70133962 0.99133029] [0.09629914 0.29866038 0.99133029] [0.40370086 0.79866038 0.49133029] [0.59629914 0.20133962 0.49133029] [0.90370086 0.20133962 0.49133029] [0.09629914 0.79866038 0.49133029] [0.39831346 0.73637304 0.29253379] [0.60168654 0.26362696 0.29253379] [0.89831346 0.26362696 0.29253379] [0.10168654 0.73637304 0.29253379] [0.39831346 0.23637304 0.79253379] [0.60168654 0.76362696 0.79253379] [0.89831346 0.76362696 0.79253379] [0.10168654 0.23637304 0.79253379] [0.4710991 0.28288187 0.86069188] [0.5289009 0.71711813 0.86069188] [0.9710991 0.71711813 0.86069188] [0.0289009 0.28288187 0.86069188] [0.4710991 0.78288187 0.36069188] [0.5289009 0.21711813 0.36069188] [0.9710991 0.21711813 0.36069188] [0.0289009 0.78288187 0.36069188] [0.48464813 0.79989865 0.95947352] [0.51535187 0.20010135 0.95947352] [0.98464813 0.20010135 0.95947352] [0.01535187 0.79989865 0.95947352] [0.48464813 0.29989865 0.45947352] [0.51535187 0.70010135 0.45947352] [0.98464813 0.70010135 0.45947352] [0.01535187 0.29989865 0.45947352] [0.55315619 0.29087426 0.88002746] [0.44684381 0.70912574 0.88002746] [0.05315619 0.70912574 0.88002746] [0.94684381 0.29087426 0.88002746] [0.55315619 0.79087426 0.38002746] [0.44684381 0.20912574 0.38002746] [0.05315619 0.20912574 0.38002746] [0.94684381 0.79087426 0.38002746] [0.38123142 0.83023937 0.89087367] [0.61876858 0.16976063 0.89087367] [0.88123142 0.16976063 0.89087367] [0.11876858 0.83023937 0.89087367] [0.38123142 0.33023937 0.39087367] [0.61876858 0.66976063 0.39087367] [0.88123142 0.66976063 0.39087367] [0.11876858 0.33023937 0.39087367] [0.49870761 0.68432727 0.15348406] [0.50129239 0.31567273 0.15348406] [0.99870761 0.31567273 0.15348406] [0.00129239 0.68432727 0.15348406] [0.49870761 0.18432727 0.65348406] [0.50129239 0.81567273 0.65348406] [0.99870761 0.81567273 0.65348406] [0.00129239 0.18432727 0.65348406] [0.34421035 0.86166644 0.25996017] [0.65578965 0.13833356 0.25996017] [0.84421035 0.13833356 0.25996017] [0.15578965 0.86166644 0.25996017] [0.34421035 0.36166644 0.75996017] [0.65578965 0.63833356 0.75996017] [0.84421035 0.63833356 0.75996017] [0.15578965 0.36166644 0.75996017]] cellpar = Cell([15.682594770950558, 11.996961356720112, 5.532943962255362]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.15496999e-09] [ 0.00000000e+00 0.00000000e+00 -1.15496999e-09] [ 0.00000000e+00 0.00000000e+00 -1.15496999e-09] [ 0.00000000e+00 0.00000000e+00 -1.15496999e-09] [ 0.00000000e+00 0.00000000e+00 2.11699482e-09] [ 0.00000000e+00 0.00000000e+00 2.11699482e-09] [ 0.00000000e+00 0.00000000e+00 2.11699482e-09] [ 0.00000000e+00 0.00000000e+00 2.11699482e-09] [ 0.00000000e+00 -1.43961417e-10 -2.16701932e-09] [ 0.00000000e+00 1.43961417e-10 -2.16701932e-09] [ 0.00000000e+00 -1.43961417e-10 -2.16701932e-09] [ 0.00000000e+00 1.43961417e-10 -2.16701932e-09] [ 1.23713859e-29 1.18092692e-11 4.00031885e-09] [-1.23713859e-29 -1.18092692e-11 4.00031885e-09] [ 9.27853943e-30 1.18092692e-11 4.00031885e-09] [-1.23713859e-29 -1.18092692e-11 4.00031885e-09] [ 1.88876017e-10 1.87192083e-09 -8.50639912e-10] [-1.88876017e-10 -1.87192083e-09 -8.50639912e-10] [ 1.88876017e-10 -1.87192083e-09 -8.50639912e-10] [-1.88876017e-10 1.87192083e-09 -8.50639912e-10] [ 1.88876017e-10 1.87192083e-09 -8.50639912e-10] [-1.88876017e-10 -1.87192083e-09 -8.50639912e-10] [ 1.88876017e-10 -1.87192083e-09 -8.50639912e-10] [-1.88876017e-10 1.87192083e-09 -8.50639912e-10] [ 1.45841536e-09 -1.86352618e-09 2.34753460e-10] [-1.45841536e-09 1.86352618e-09 2.34753460e-10] [ 1.45841536e-09 1.86352618e-09 2.34753460e-10] [-1.45841536e-09 -1.86352618e-09 2.34753460e-10] [ 1.45841536e-09 -1.86352618e-09 2.34753460e-10] [-1.45841536e-09 1.86352618e-09 2.34753460e-10] [ 1.45841536e-09 1.86352618e-09 2.34753460e-10] [-1.45841536e-09 -1.86352618e-09 2.34753460e-10] [ 0.00000000e+00 2.57678519e-09 -3.80233993e-09] [ 0.00000000e+00 -2.57678519e-09 -3.80233993e-09] [ 0.00000000e+00 2.57678519e-09 -3.80233993e-09] [ 0.00000000e+00 -2.57678519e-09 -3.80233993e-09] [ 0.00000000e+00 4.78249410e-10 -7.16562717e-10] [ 0.00000000e+00 -4.78249410e-10 -7.16562717e-10] [ 0.00000000e+00 4.78249410e-10 -7.16562717e-10] [ 0.00000000e+00 -4.78249410e-10 -7.16562717e-10] [ 2.21968421e-09 3.52817054e-09 -5.02501956e-09] [-2.21968421e-09 -3.52817054e-09 -5.02501956e-09] [ 2.21968421e-09 -3.52817054e-09 -5.02501956e-09] [-2.21968421e-09 3.52817054e-09 -5.02501956e-09] [ 2.21968421e-09 3.52817054e-09 -5.02501956e-09] [-2.21968421e-09 -3.52817054e-09 -5.02501956e-09] [ 2.21968421e-09 -3.52817054e-09 -5.02501956e-09] [-2.21968421e-09 3.52817054e-09 -5.02501956e-09] [ 0.00000000e+00 -5.16124975e-10 5.06061428e-09] [ 0.00000000e+00 5.16124975e-10 5.06061428e-09] [ 0.00000000e+00 -5.16124975e-10 5.06061428e-09] [ 0.00000000e+00 5.16124975e-10 5.06061428e-09] [ 0.00000000e+00 -1.22884294e-09 3.14249982e-10] [ 0.00000000e+00 1.22884294e-09 3.14249982e-10] [ 0.00000000e+00 -1.22884294e-09 3.14249982e-10] [ 0.00000000e+00 1.22884294e-09 3.14249982e-10] [-1.23920330e-09 -2.10201036e-09 5.61058494e-10] [ 1.23920330e-09 2.10201036e-09 5.61058494e-10] [-1.23920330e-09 2.10201036e-09 5.61058494e-10] [ 1.23920330e-09 -2.10201036e-09 5.61058494e-10] [-1.23920330e-09 -2.10201036e-09 5.61058494e-10] [ 1.23920330e-09 2.10201036e-09 5.61058494e-10] [-1.23920330e-09 2.10201036e-09 5.61058494e-10] [ 1.23920330e-09 -2.10201036e-09 5.61058494e-10] [-5.11868830e-11 -5.96615851e-10 4.32489172e-10] [ 5.11868830e-11 5.96615851e-10 4.32489172e-10] [-5.11868830e-11 5.96615851e-10 4.32489172e-10] [ 5.11868830e-11 -5.96615851e-10 4.32489172e-10] [-5.11868830e-11 -5.96615851e-10 4.32489172e-10] [ 5.11868830e-11 5.96615851e-10 4.32489172e-10] [-5.11868830e-11 5.96615851e-10 4.32489172e-10] [ 5.11868830e-11 -5.96615851e-10 4.32489172e-10] [-2.49867243e-09 -8.99273411e-11 -2.70480337e-09] [ 2.49867243e-09 8.99273411e-11 -2.70480337e-09] [-2.49867243e-09 8.99273411e-11 -2.70480337e-09] [ 2.49867243e-09 -8.99273411e-11 -2.70480337e-09] [-2.49867243e-09 -8.99273411e-11 -2.70480337e-09] [ 2.49867243e-09 8.99273411e-11 -2.70480337e-09] [-2.49867243e-09 8.99273411e-11 -2.70480337e-09] [ 2.49867243e-09 -8.99273411e-11 -2.70480337e-09] [ 4.46594880e-10 -2.13910467e-10 -2.05713622e-09] [-4.46594880e-10 2.13910467e-10 -2.05713622e-09] [ 4.46594880e-10 2.13910467e-10 -2.05713622e-09] [-4.46594880e-10 -2.13910467e-10 -2.05713622e-09] [ 4.46594880e-10 -2.13910467e-10 -2.05713622e-09] [-4.46594880e-10 2.13910467e-10 -2.05713622e-09] [ 4.46594880e-10 2.13910467e-10 -2.05713622e-09] [-4.46594880e-10 -2.13910467e-10 -2.05713622e-09] [-4.71814929e-09 -4.13333392e-09 3.63615088e-09] [ 4.71814929e-09 4.13333392e-09 3.63615088e-09] [-4.71814929e-09 4.13333392e-09 3.63615088e-09] [ 4.71814929e-09 -4.13333392e-09 3.63615088e-09] [-4.71814929e-09 -4.13333392e-09 3.63615088e-09] [ 4.71814929e-09 4.13333392e-09 3.63615088e-09] [-4.71814929e-09 4.13333392e-09 3.63615088e-09] [ 4.71814929e-09 -4.13333392e-09 3.63615088e-09] [-3.62118514e-09 3.08961369e-09 -5.02464021e-10] [ 3.62118514e-09 -3.08961369e-09 -5.02464021e-10] [-3.62118514e-09 -3.08961369e-09 -5.02464021e-10] [ 3.62118514e-09 3.08961369e-09 -5.02464021e-10] [-3.62118514e-09 3.08961369e-09 -5.02464021e-10] [ 3.62118514e-09 -3.08961369e-09 -5.02464021e-10] [-3.62118514e-09 -3.08961369e-09 -5.02464021e-10] [ 3.62118514e-09 3.08961369e-09 -5.02464021e-10] [ 2.01799345e-09 5.37686276e-09 -1.73788863e-09] [-2.01799345e-09 -5.37686276e-09 -1.73788863e-09] [ 2.01799345e-09 -5.37686276e-09 -1.73788863e-09] [-2.01799345e-09 5.37686276e-09 -1.73788863e-09] [ 2.01799345e-09 5.37686276e-09 -1.73788863e-09] [-2.01799345e-09 -5.37686276e-09 -1.73788863e-09] [ 2.01799345e-09 -5.37686276e-09 -1.73788863e-09] [-2.01799345e-09 5.37686276e-09 -1.73788863e-09] [-2.75615482e-09 1.12636310e-09 -3.96888215e-09] [ 2.75615482e-09 -1.12636310e-09 -3.96888215e-09] [-2.75615482e-09 -1.12636310e-09 -3.96888215e-09] [ 2.75615482e-09 1.12636310e-09 -3.96888215e-09] [-2.75615482e-09 1.12636310e-09 -3.96888215e-09] [ 2.75615482e-09 -1.12636310e-09 -3.96888215e-09] [-2.75615482e-09 -1.12636310e-09 -3.96888215e-09] [ 2.75615482e-09 1.12636310e-09 -3.96888215e-09] [-9.09611062e-09 1.28679505e-09 9.02785315e-09] [ 9.09611062e-09 -1.28679505e-09 9.02785315e-09] [-9.09611062e-09 -1.28679505e-09 9.02785315e-09] [ 9.09611062e-09 1.28679505e-09 9.02785315e-09] [-9.09611062e-09 1.28679505e-09 9.02785315e-09] [ 9.09611062e-09 -1.28679505e-09 9.02785315e-09] [-9.09611062e-09 -1.28679505e-09 9.02785315e-09] [ 9.09611062e-09 1.28679505e-09 9.02785315e-09] [ 1.22194095e-09 4.27371217e-09 -6.42447851e-10] [-1.22194095e-09 -4.27371217e-09 -6.42447851e-10] [ 1.22194095e-09 -4.27371217e-09 -6.42447851e-10] [-1.22194095e-09 4.27371217e-09 -6.42447851e-10] [ 1.22194095e-09 4.27371217e-09 -6.42447851e-10] [-1.22194095e-09 -4.27371217e-09 -6.42447851e-10] [ 1.22194095e-09 -4.27371217e-09 -6.42447851e-10] [-1.22194095e-09 4.27371217e-09 -6.42447851e-10] [-5.30786720e-09 3.30915331e-10 -4.20313089e-10] [ 5.30786720e-09 -3.30915331e-10 -4.20313089e-10] [-5.30786720e-09 -3.30915331e-10 -4.20313089e-10] [ 5.30786720e-09 3.30915331e-10 -4.20313089e-10] [-5.30786720e-09 3.30915331e-10 -4.20313089e-10] [ 5.30786720e-09 -3.30915331e-10 -4.20313089e-10] [-5.30786720e-09 -3.30915331e-10 -4.20313089e-10] [ 5.30786720e-09 3.30915331e-10 -4.20313089e-10] [ 5.45837736e-10 -2.70472186e-09 3.72476498e-09] [-5.45837736e-10 2.70472186e-09 3.72476498e-09] [ 5.45837736e-10 2.70472186e-09 3.72476498e-09] [-5.45837736e-10 -2.70472186e-09 3.72476498e-09] [ 5.45837736e-10 -2.70472186e-09 3.72476498e-09] [-5.45837736e-10 2.70472186e-09 3.72476498e-09] [ 5.45837736e-10 2.70472186e-09 3.72476498e-09] [-5.45837736e-10 -2.70472186e-09 3.72476498e-09] [ 1.67154758e-09 -1.39631564e-09 -1.53310895e-09] [-1.67154758e-09 1.39631564e-09 -1.53310895e-09] [ 1.67154758e-09 1.39631564e-09 -1.53310895e-09] [-1.67154758e-09 -1.39631564e-09 -1.53310895e-09] [ 1.67154758e-09 -1.39631564e-09 -1.53310895e-09] [-1.67154758e-09 1.39631564e-09 -1.53310895e-09] [ 1.67154758e-09 1.39631564e-09 -1.53310895e-09] [-1.67154758e-09 -1.39631564e-09 -1.53310895e-09]] stress = [-1.91787707e-10 -1.20089139e-10 -6.51372631e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -17.74379193445574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0