element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 15:23:07 -691.589431 22.0971 BFGS: 1 15:23:07 -761.739644 20.2091 BFGS: 2 15:23:07 -831.452470 17.0385 BFGS: 3 15:23:07 -889.045133 17.7774 BFGS: 4 15:23:07 -937.192048 15.9539 BFGS: 5 15:23:07 -978.360737 13.8741 BFGS: 6 15:23:07 -1015.236763 14.1080 BFGS: 7 15:23:08 -1043.578402 11.7008 BFGS: 8 15:23:08 -1062.349054 8.8033 BFGS: 9 15:23:08 -1080.651239 6.6236 BFGS: 10 15:23:09 -1094.640490 7.1266 BFGS: 11 15:23:09 -1104.222364 4.9369 BFGS: 12 15:23:09 -1110.237035 3.8912 BFGS: 13 15:23:09 -1114.027060 3.1953 BFGS: 14 15:23:10 -1116.432984 3.8910 BFGS: 15 15:23:10 -1118.634146 4.1909 BFGS: 16 15:23:10 -1120.941370 4.4608 BFGS: 17 15:23:10 -1123.423844 4.6613 BFGS: 18 15:23:11 -1126.009848 4.8815 BFGS: 19 15:23:11 -1128.652129 5.1261 BFGS: 20 15:23:12 -1131.315834 5.3577 BFGS: 21 15:23:12 -1133.968161 5.5809 BFGS: 22 15:23:12 -1136.574528 5.7864 BFGS: 23 15:23:12 -1139.109132 5.9737 BFGS: 24 15:23:13 -1141.558450 6.1388 BFGS: 25 15:23:13 -1143.924734 6.2819 BFGS: 26 15:23:13 -1146.210931 6.3988 BFGS: 27 15:23:13 -1148.441855 6.4973 BFGS: 28 15:23:14 -1150.629570 6.7011 BFGS: 29 15:23:14 -1152.810809 6.8430 BFGS: 30 15:23:14 -1154.987779 7.0011 BFGS: 31 15:23:16 -1157.189798 7.1219 BFGS: 32 15:23:17 -1159.410874 7.2505 BFGS: 33 15:23:18 -1161.662378 7.3682 BFGS: 34 15:23:18 -1163.931818 7.4882 BFGS: 35 15:23:20 -1166.215189 7.6073 BFGS: 36 15:23:21 -1168.506094 7.7281 BFGS: 37 15:23:22 -1170.800674 7.8504 BFGS: 38 15:23:22 -1173.093242 7.9755 BFGS: 39 15:23:23 -1175.382434 8.1039 BFGS: 40 15:23:23 -1177.662756 9.2011 BFGS: 41 15:23:24 -1179.930061 10.4598 BFGS: 42 15:23:24 -1182.177877 11.7512 BFGS: 43 15:23:24 -1184.410082 13.1205 BFGS: 44 15:23:25 -1186.615943 14.3102 BFGS: 45 15:23:25 -1188.816024 15.6435 BFGS: 46 15:23:25 -1190.999493 16.3797 BFGS: 47 15:23:26 -1193.211249 17.4506 BFGS: 48 15:23:26 -1195.457985 17.9492 BFGS: 49 15:23:26 -1197.746169 18.6596 BFGS: 50 15:23:27 -1200.090097 18.9217 BFGS: 51 15:23:27 -1202.440313 19.5732 BFGS: 52 15:23:27 -1204.838306 19.8629 BFGS: 53 15:23:27 -1207.258597 20.2215 BFGS: 54 15:23:28 -1209.703300 20.5933 BFGS: 55 15:23:28 -1212.171820 20.8077 BFGS: 56 15:23:30 -1214.650698 21.1327 BFGS: 57 15:23:30 -1217.149379 21.3130 BFGS: 58 15:23:30 -1219.661164 21.5473 BFGS: 59 15:23:31 -1222.190737 21.7042 BFGS: 60 15:23:31 -1224.733833 21.8729 BFGS: 61 15:23:31 -1227.295859 22.0053 BFGS: 62 15:23:32 -1229.875000 22.1341 BFGS: 63 15:23:32 -1232.477700 22.2480 BFGS: 64 15:23:32 -1235.100542 22.3523 BFGS: 65 15:23:32 -1237.749640 22.4578 BFGS: 66 15:23:32 -1240.418677 22.5462 BFGS: 67 15:23:33 -1243.111988 22.6439 BFGS: 68 15:23:33 -1245.822586 22.7351 BFGS: 69 15:23:33 -1248.549885 22.8275 BFGS: 70 15:23:33 -1251.287691 22.9284 BFGS: 71 15:23:34 -1254.035296 23.0298 BFGS: 72 15:23:34 -1256.788116 23.1466 BFGS: 73 15:23:34 -1259.545456 23.2705 BFGS: 74 15:23:35 -1262.303880 23.4090 BFGS: 75 15:23:35 -1265.062196 23.5590 BFGS: 76 15:23:36 -1267.819897 23.7272 BFGS: 77 15:23:36 -1270.579228 23.9113 BFGS: 78 15:23:36 -1273.337741 24.1100 BFGS: 79 15:23:37 -1276.104128 24.3370 BFGS: 80 15:23:37 -1278.868492 24.5710 BFGS: 81 15:23:37 -1281.648469 24.8432 BFGS: 82 15:23:37 -1284.428930 25.1233 BFGS: 83 15:23:38 -1287.227980 25.4401 BFGS: 84 15:23:38 -1290.032644 25.7653 BFGS: 85 15:23:38 -1292.852923 26.1457 BFGS: 86 15:23:39 -1295.686388 26.5085 BFGS: 87 15:23:39 -1298.527667 26.9557 BFGS: 88 15:23:39 -1301.384154 27.3693 BFGS: 89 15:23:40 -1304.243092 27.8873 BFGS: 90 15:23:41 -1307.111938 28.3490 BFGS: 91 15:23:41 -1309.982124 28.9660 BFGS: 92 15:23:42 -1312.859000 29.4736 BFGS: 93 15:23:42 -1315.738763 30.2113 BFGS: 94 15:23:42 -1318.622920 30.7451 BFGS: 95 15:23:43 -1321.510044 31.5650 BFGS: 96 15:23:43 -1324.403251 32.2679 BFGS: 97 15:23:43 -1327.300002 33.0636 BFGS: 98 15:23:44 -1330.200453 33.9076 BFGS: 99 15:23:44 -1333.102795 34.7941 BFGS: 100 15:23:44 -1336.017206 35.7105 BFGS: 101 15:23:45 -1338.916193 36.8200 BFGS: 102 15:23:45 -1341.737304 38.0432 BFGS: 103 15:23:45 -1344.577102 39.2196 BFGS: 104 15:23:45 -1347.432082 40.3984 BFGS: 105 15:23:46 -1350.304552 41.4055 BFGS: 106 15:23:46 -1353.300485 42.3936 BFGS: 107 15:23:46 -1356.469469 43.0665 BFGS: 108 15:23:46 -1359.663884 43.6984 BFGS: 109 15:23:47 -1362.963052 44.4911 BFGS: 110 15:23:47 -1366.327103 44.9801 BFGS: 111 15:23:47 -1369.738737 45.6568 BFGS: 112 15:23:47 -1373.225772 46.1511 BFGS: 113 15:23:48 -1376.794049 46.7313 BFGS: 114 15:23:48 -1380.454711 47.1276 BFGS: 115 15:23:48 -1384.244263 47.6960 BFGS: 116 15:23:48 -1388.086925 47.7605 BFGS: 117 15:23:48 -1392.086745 48.3958 BFGS: 118 15:23:49 -1396.178075 48.3660 BFGS: 119 15:23:49 -1400.463924 48.8236 BFGS: 120 15:23:49 -1404.998213 48.6412 BFGS: 121 15:23:49 -1409.777695 48.8627 BFGS: 122 15:23:49 -1414.646741 48.8171 BFGS: 123 15:23:49 -1419.539771 48.9231 BFGS: 124 15:23:50 -1424.411969 48.8881 BFGS: 125 15:23:50 -1429.208037 49.0278 BFGS: 126 15:23:50 -1433.913402 48.9954 BFGS: 127 15:23:50 -1438.567653 49.1764 BFGS: 128 15:23:51 -1443.203198 49.0820 BFGS: 129 15:23:51 -1447.889912 49.1993 BFGS: 130 15:23:51 -1452.589125 49.1070 BFGS: 131 15:23:51 -1457.358363 49.0677 BFGS: 132 15:23:51 -1462.154729 49.0296 BFGS: 133 15:23:51 -1466.981756 48.9546 BFGS: 134 15:23:52 -1471.830070 48.8964 BFGS: 135 15:23:52 -1476.695686 48.8197 BFGS: 136 15:23:52 -1481.567636 48.7473 BFGS: 137 15:23:52 -1486.302018 48.7846 BFGS: 138 15:23:53 -1490.676846 48.9609 BFGS: 139 15:23:53 -1494.394523 49.6055 BFGS: 140 15:23:53 -1497.913298 50.4530 BFGS: 141 15:23:53 -1503.848490 50.0737 BFGS: 142 15:23:54 -1510.104179 49.0707 BFGS: 143 15:23:54 -1517.191595 48.1134 BFGS: 144 15:23:54 -1524.656482 46.9457 BFGS: 145 15:23:55 -1532.519839 45.6194 BFGS: 146 15:23:55 -1540.528830 45.8538 BFGS: 147 15:23:56 -1548.596422 49.2587 BFGS: 148 15:23:56 -1556.513545 52.7742 BFGS: 149 15:23:56 -1564.493056 55.3076 BFGS: 150 15:23:57 -1572.321726 58.0347 BFGS: 151 15:23:57 -1580.208854 59.8327 BFGS: 152 15:23:57 -1588.044750 61.5224 BFGS: 153 15:23:58 -1595.904123 62.5865 BFGS: 154 15:23:58 -1603.827617 63.2375 BFGS: 155 15:23:58 -1611.762140 63.1592 BFGS: 156 15:23:59 -1619.741240 62.4631 BFGS: 157 15:23:59 -1627.621731 60.9167 BFGS: 158 15:24:00 -1635.535619 58.3504 BFGS: 159 15:24:00 -1643.362335 54.4905 BFGS: 160 15:24:00 -1651.450247 50.5447 BFGS: 161 15:24:01 -1658.689964 47.8928 BFGS: 162 15:24:01 -1666.778839 43.8930 BFGS: 163 15:24:01 -1674.265317 41.6054 BFGS: 164 15:24:02 -1681.887925 38.9499 BFGS: 165 15:24:02 -1689.678702 35.9673 BFGS: 166 15:24:02 -1697.712274 31.9335 BFGS: 167 15:24:03 -1707.071174 26.4078 BFGS: 168 15:24:03 -1715.027440 27.0636 BFGS: 169 15:24:04 -1722.884974 24.6289 BFGS: 170 15:24:04 -1731.046455 22.9054 BFGS: 171 15:24:04 -1739.409885 21.2797 BFGS: 172 15:24:04 -1748.087591 19.7373 BFGS: 173 15:24:05 -1756.977045 18.3651 BFGS: 174 15:24:05 -1766.111126 16.8975 BFGS: 175 15:24:05 -1775.373443 15.6031 BFGS: 176 15:24:06 -1784.733867 15.9009 BFGS: 177 15:24:06 -1793.836521 16.5801 BFGS: 178 15:24:06 -1802.406330 17.1030 BFGS: 179 15:24:07 -1810.575240 17.4767 BFGS: 180 15:24:07 -1818.671939 17.7564 BFGS: 181 15:24:07 -1826.755043 18.1235 BFGS: 182 15:24:08 -1834.905209 18.3559 BFGS: 183 15:24:08 -1843.240179 18.5888 BFGS: 184 15:24:09 -1851.774630 18.6900 BFGS: 185 15:24:09 -1860.620765 18.5917 BFGS: 186 15:24:10 -1869.734963 18.7605 BFGS: 187 15:24:10 -1879.070307 19.6376 BFGS: 188 15:24:11 -1888.683011 20.4106 BFGS: 189 15:24:11 -1898.349640 21.2331 BFGS: 190 15:24:11 -1908.334850 21.8522 BFGS: 191 15:24:12 -1918.367594 22.4503 BFGS: 192 15:24:12 -1928.486459 22.5920 BFGS: 193 15:24:13 -1938.455534 22.5219 BFGS: 194 15:24:13 -1947.765914 21.9160 BFGS: 195 15:24:13 -1956.997957 20.8985 BFGS: 196 15:24:14 -1966.520171 19.6196 BFGS: 197 15:24:14 -1976.210985 19.7089 BFGS: 198 15:24:14 -1986.925954 20.4052 BFGS: 199 15:24:15 -1997.027746 20.1510 BFGS: 200 15:24:15 -2005.865776 20.6388 BFGS: 201 15:24:15 -2014.745510 20.1200 BFGS: 202 15:24:16 -2023.534858 20.0714 BFGS: 203 15:24:16 -2032.567893 20.0646 BFGS: 204 15:24:16 -2041.839107 19.6415 BFGS: 205 15:24:16 -2050.646928 19.7106 BFGS: 206 15:24:17 -2058.324889 19.5100 BFGS: 207 15:24:17 -2065.323052 19.5594 BFGS: 208 15:24:17 -2072.024219 19.4702 BFGS: 209 15:24:17 -2078.928748 19.3091 BFGS: 210 15:24:18 -2086.176897 18.9727 BFGS: 211 15:24:18 -2093.899937 18.3116 BFGS: 212 15:24:18 -2101.228199 17.5888 BFGS: 213 15:24:18 -2108.241710 16.7088 BFGS: 214 15:24:18 -2114.736563 16.1938 BFGS: 215 15:24:19 -2120.869215 15.9776 BFGS: 216 15:24:19 -2126.686668 15.7928 BFGS: 217 15:24:19 -2132.186342 15.5425 BFGS: 218 15:24:19 -2137.083118 15.3358 BFGS: 219 15:24:19 -2144.502138 15.1825 BFGS: 220 15:24:20 -2150.375814 14.8969 BFGS: 221 15:24:20 -2156.210504 14.6162 BFGS: 222 15:24:20 -2162.053170 14.3355 BFGS: 223 15:24:20 -2167.897238 14.2839 BFGS: 224 15:24:21 -2173.737246 15.1793 BFGS: 225 15:24:21 -2179.555687 17.3799 BFGS: 226 15:24:21 -2185.345877 19.6155 BFGS: 227 15:24:21 -2191.080550 22.2005 BFGS: 228 15:24:22 -2196.789174 24.4942 BFGS: 229 15:24:22 -2202.395876 27.7107 BFGS: 230 15:24:22 -2208.043618 29.5637 BFGS: 231 15:24:22 -2213.548074 33.7850 BFGS: 232 15:24:22 -2219.154409 35.8438 BFGS: 233 15:24:22 -2224.678641 39.7815 BFGS: 234 15:24:22 -2230.278992 42.3080 BFGS: 235 15:24:23 -2235.779006 45.6685 BFGS: 236 15:24:23 -2241.317068 47.4717 BFGS: 237 15:24:23 -2246.687519 49.8474 BFGS: 238 15:24:23 -2252.104981 51.0111 BFGS: 239 15:24:23 -2257.534473 51.9952 BFGS: 240 15:24:23 -2262.858987 52.9629 BFGS: 241 15:24:23 -2268.414535 53.1915 BFGS: 242 15:24:24 -2273.629712 53.9989 BFGS: 243 15:24:24 -2279.208021 53.7097 BFGS: 244 15:24:24 -2284.475741 54.0477 BFGS: 245 15:24:24 -2289.838710 53.4903 BFGS: 246 15:24:24 -2295.257392 53.4532 BFGS: 247 15:24:24 -2300.521684 52.5160 BFGS: 248 15:24:24 -2305.994643 51.8683 BFGS: 249 15:24:25 -2311.381728 50.7423 BFGS: 250 15:24:25 -2316.849144 49.5457 BFGS: 251 15:24:25 -2322.305972 48.0384 BFGS: 252 15:24:25 -2327.733938 46.5096 BFGS: 253 15:24:25 -2333.196783 44.5772 BFGS: 254 15:24:25 -2338.432564 43.7596 BFGS: 255 15:24:25 -2343.632624 43.1626 BFGS: 256 15:24:26 -2348.448047 42.8209 BFGS: 257 15:24:26 -2353.093393 42.2613 BFGS: 258 15:24:26 -2357.479451 42.0162 BFGS: 259 15:24:26 -2361.654573 41.4947 BFGS: 260 15:24:26 -2365.757037 41.2642 BFGS: 261 15:24:26 -2369.688674 40.8745 BFGS: 262 15:24:26 -2373.534652 40.6756 BFGS: 263 15:24:27 -2377.351230 40.5215 BFGS: 264 15:24:27 -2381.051706 40.5596 BFGS: 265 15:24:27 -2384.749563 40.2113 BFGS: 266 15:24:27 -2388.400356 40.2706 BFGS: 267 15:24:27 -2391.997593 39.9515 BFGS: 268 15:24:28 -2395.621666 39.7924 BFGS: 269 15:24:28 -2399.187091 39.6282 BFGS: 270 15:24:28 -2402.764569 39.2941 BFGS: 271 15:24:28 -2406.337474 39.1609 BFGS: 272 15:24:29 -2409.897365 38.7727 BFGS: 273 15:24:29 -2413.483976 38.5770 BFGS: 274 15:24:29 -2417.051907 38.1950 BFGS: 275 15:24:29 -2420.624859 37.9184 BFGS: 276 15:24:29 -2424.170034 37.5481 BFGS: 277 15:24:29 -2427.704118 37.2178 BFGS: 278 15:24:30 -2431.229423 36.8426 BFGS: 279 15:24:30 -2434.727416 36.4829 BFGS: 280 15:24:30 -2438.230097 36.0887 BFGS: 281 15:24:30 -2441.690660 35.7103 BFGS: 282 15:24:30 -2445.176901 35.2924 BFGS: 283 15:24:30 -2448.592678 34.8976 BFGS: 284 15:24:31 -2452.059312 34.4555 BFGS: 285 15:24:31 -2455.435907 34.0429 BFGS: 286 15:24:31 -2458.875211 33.5844 BFGS: 287 15:24:31 -2462.223088 33.1980 BFGS: 288 15:24:31 -2465.616821 32.8617 BFGS: 289 15:24:32 -2468.956888 32.5941 BFGS: 290 15:24:32 -2472.299493 32.2598 BFGS: 291 15:24:32 -2475.632128 31.9424 BFGS: 292 15:24:32 -2478.936588 31.6161 BFGS: 293 15:24:32 -2482.259694 31.2588 BFGS: 294 15:24:33 -2485.544502 30.9285 BFGS: 295 15:24:33 -2488.853339 30.5538 BFGS: 296 15:24:33 -2492.133990 30.2056 BFGS: 297 15:24:33 -2495.428848 29.8276 BFGS: 298 15:24:33 -2498.709769 29.4609 BFGS: 299 15:24:33 -2501.992930 29.0851 BFGS: 300 15:24:34 -2505.268804 28.7077 BFGS: 301 15:24:34 -2508.540692 28.3350 BFGS: 302 15:24:34 -2511.808496 27.9468 BFGS: 303 15:24:34 -2515.069556 27.5686 BFGS: 304 15:24:34 -2518.323128 27.1765 BFGS: 305 15:24:34 -2521.566310 26.8012 BFGS: 306 15:24:34 -2524.804784 26.4026 BFGS: 307 15:24:34 -2528.027518 26.0275 BFGS: 308 15:24:35 -2531.250933 25.6313 BFGS: 309 15:24:35 -2534.453542 25.2551 BFGS: 310 15:24:35 -2537.656869 24.8681 BFGS: 311 15:24:35 -2540.838008 24.4963 BFGS: 312 15:24:35 -2544.018453 24.1740 BFGS: 313 15:24:35 -2547.182941 24.0675 BFGS: 314 15:24:36 -2550.340737 23.9406 BFGS: 315 15:24:36 -2553.492928 24.1449 BFGS: 316 15:24:36 -2556.634874 24.4515 BFGS: 317 15:24:37 -2559.772725 24.7380 BFGS: 318 15:24:37 -2562.897851 25.0294 BFGS: 319 15:24:37 -2566.020923 25.3025 BFGS: 320 15:24:38 -2569.130268 25.5757 BFGS: 321 15:24:38 -2572.236437 25.8288 BFGS: 322 15:24:38 -2575.321241 26.0699 BFGS: 323 15:24:39 -2578.399881 26.2941 BFGS: 324 15:24:39 -2581.441916 26.4873 BFGS: 325 15:24:39 -2584.477863 26.6820 BFGS: 326 15:24:39 -2587.452560 26.7927 BFGS: 327 15:24:40 -2590.416805 26.9715 BFGS: 328 15:24:40 -2593.292254 26.9517 BFGS: 329 15:24:40 -2596.140572 27.1209 BFGS: 330 15:24:41 -2598.894589 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22.9306 BFGS: 681 15:26:05 -3080.031177 22.8823 BFGS: 682 15:26:05 -3081.105638 22.8383 BFGS: 683 15:26:05 -3082.177692 22.7903 BFGS: 684 15:26:06 -3083.234698 22.7483 BFGS: 685 15:26:06 -3084.294959 22.7008 BFGS: 686 15:26:06 -3085.328931 22.6610 BFGS: 687 15:26:06 -3086.422118 22.6080 BFGS: 688 15:26:06 -3087.434508 22.5711 BFGS: 689 15:26:06 -3088.481463 22.5253 BFGS: 690 15:26:06 -3089.457343 22.4938 BFGS: 691 15:26:07 -3090.498254 22.4464 BFGS: 692 15:26:07 -3091.489040 22.4117 BFGS: 693 15:26:07 -3092.510794 22.3695 BFGS: 694 15:26:07 -3093.491285 22.3356 BFGS: 695 15:26:07 -3094.521833 22.2938 BFGS: 696 15:26:08 -3095.488672 22.2637 BFGS: 697 15:26:08 -3096.536871 22.2216 BFGS: 698 15:26:08 -3097.466517 22.2307 BFGS: 699 15:26:08 -3098.541928 22.4120 BFGS: 700 15:26:08 -3099.444171 22.5118 BFGS: 701 15:26:08 -3100.492045 22.6846 BFGS: 702 15:26:09 -3101.410154 22.7924 BFGS: 703 15:26:09 -3102.434518 22.9543 BFGS: 704 15:26:09 -3103.362196 23.0671 BFGS: 705 15:26:09 -3104.368915 23.2217 BFGS: 706 15:26:09 -3105.297663 23.3355 BFGS: 707 15:26:10 -3106.281746 23.4821 BFGS: 708 15:26:10 -3107.212120 23.5973 BFGS: 709 15:26:10 -3108.192309 23.7425 BFGS: 710 15:26:10 -3109.112657 23.8534 BFGS: 711 15:26:11 -3110.090930 23.9989 BFGS: 712 15:26:11 -3111.027982 24.1153 BFGS: 713 15:26:11 -3111.981273 24.2501 BFGS: 714 15:26:11 -3112.918511 24.3676 BFGS: 715 15:26:12 -3113.857625 24.4961 BFGS: 716 15:26:12 -3114.802311 24.6175 BFGS: 717 15:26:12 -3115.721801 24.7368 BFGS: 718 15:26:12 -3116.683329 24.8665 BFGS: 719 15:26:12 -3117.573215 24.9716 BFGS: 720 15:26:12 -3118.548627 25.1103 BFGS: 721 15:26:12 -3119.410903 25.2019 BFGS: 722 15:26:13 -3120.437225 25.3631 BFGS: 723 15:26:13 -3121.268054 25.4377 BFGS: 724 15:26:13 -3122.300211 25.6052 BFGS: 725 15:26:13 -3123.145647 25.6851 BFGS: 726 15:26:14 -3124.125428 25.8296 BFGS: 727 15:26:14 -3125.002090 25.9221 BFGS: 728 15:26:14 -3125.936384 26.0466 BFGS: 729 15:26:14 -3126.832880 26.1484 BFGS: 730 15:26:14 -3127.757179 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-3854.353863 11.8617 BFGS: 1789 15:31:14 -3854.442610 11.8962 BFGS: 1790 15:31:14 -3854.531398 11.9314 BFGS: 1791 15:31:15 -3854.620309 11.9662 BFGS: 1792 15:31:15 -3854.709191 12.0012 BFGS: 1793 15:31:15 -3854.798020 12.0360 BFGS: 1794 15:31:16 -3854.886857 12.0707 BFGS: 1795 15:31:16 -3854.975711 12.1049 BFGS: 1796 15:31:16 -3855.064685 12.1398 BFGS: 1797 15:31:16 -3855.153604 12.1745 BFGS: 1798 15:31:17 -3855.242618 12.2093 BFGS: 1799 15:31:17 -3855.331712 12.2441 BFGS: 1800 15:31:17 -3855.420883 12.2790 BFGS: 1801 15:31:17 -3855.510183 12.3141 BFGS: 1802 15:31:18 -3855.599444 12.3493 BFGS: 1803 15:31:18 -3855.688801 12.3842 BFGS: 1804 15:31:18 -3855.778132 12.4192 BFGS: 1805 15:31:18 -3855.867544 12.4540 BFGS: 1806 15:31:19 -3855.957027 12.4889 BFGS: 1807 15:31:19 -3856.046576 12.5238 BFGS: 1808 15:31:19 -3856.136202 12.5587 BFGS: 1809 15:31:19 -3856.225969 12.5922 BFGS: 1810 15:31:20 -3856.315790 12.6282 BFGS: 1811 15:31:20 -3856.405520 12.6632 BFGS: 1812 15:31:20 -3856.495320 12.6987 BFGS: 1813 15:31:21 -3856.585192 12.7337 BFGS: 1814 15:31:21 -3856.675045 12.7692 BFGS: 1815 15:31:21 -3856.764971 12.8040 BFGS: 1816 15:31:22 -3856.854962 12.8392 BFGS: 1817 15:31:22 -3856.945005 12.8742 BFGS: 1818 15:31:22 -3857.035117 12.9093 BFGS: 1819 15:31:22 -3857.125304 12.9445 BFGS: 1820 15:31:22 -3857.215531 12.9794 BFGS: 1821 15:31:23 -3857.305803 13.0144 BFGS: 1822 15:31:23 -3857.396191 13.0494 BFGS: 1823 15:31:23 -3857.486420 13.0842 BFGS: 1824 15:31:24 -3857.576731 13.1192 BFGS: 1825 15:31:24 -3857.667143 13.1542 BFGS: 1826 15:31:24 -3857.757501 13.1894 BFGS: 1827 15:31:25 -3857.847831 13.2244 BFGS: 1828 15:31:25 -3857.938237 13.2594 BFGS: 1829 15:31:25 -3858.028708 13.2944 BFGS: 1830 15:31:26 -3858.119244 13.3293 BFGS: 1831 15:31:26 -3858.209840 13.3643 BFGS: 1832 15:31:26 -3858.300496 13.3992 BFGS: 1833 15:31:26 -3858.391272 13.4341 BFGS: 1834 15:31:27 -3858.482005 13.4693 BFGS: 1835 15:31:27 -3858.572795 13.5039 BFGS: 1836 15:31:27 -3858.663640 13.5387 BFGS: 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-3860.954649 14.3900 BFGS: 1862 15:31:36 -3861.047495 14.4243 BFGS: 1863 15:31:36 -3861.140298 14.4576 BFGS: 1864 15:31:36 -3861.233091 14.4907 BFGS: 1865 15:31:37 -3861.325882 14.5239 BFGS: 1866 15:31:37 -3861.418705 14.5568 BFGS: 1867 15:31:37 -3861.511627 14.5900 BFGS: 1868 15:31:37 -3861.604618 14.6230 BFGS: 1869 15:31:38 -3861.698007 14.6567 BFGS: 1870 15:31:38 -3861.791346 14.6894 BFGS: 1871 15:31:38 -3861.884670 14.7221 BFGS: 1872 15:31:39 -3861.977998 14.7546 BFGS: 1873 15:31:39 -3862.071416 14.7869 BFGS: 1874 15:31:39 -3862.165110 14.8201 BFGS: 1875 15:31:40 -3862.258936 14.8527 BFGS: 1876 15:31:40 -3862.352723 14.8848 BFGS: 1877 15:31:40 -3862.446489 14.9170 BFGS: 1878 15:31:41 -3862.540299 14.9490 BFGS: 1879 15:31:41 -3862.634374 14.9816 BFGS: 1880 15:31:41 -3862.728419 15.0137 BFGS: 1881 15:31:42 -3862.822681 15.0459 BFGS: 1882 15:31:42 -3862.916920 15.0777 BFGS: 1883 15:31:43 -3863.011133 15.1095 BFGS: 1884 15:31:43 -3863.105428 15.1411 BFGS: 1885 15:31:43 -3863.200092 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1910 15:31:51 -3865.576877 15.9301 BFGS: 1911 15:31:52 -3865.672523 15.9581 BFGS: 1912 15:31:52 -3865.768134 15.9861 BFGS: 1913 15:31:53 -3865.863716 16.0139 BFGS: 1914 15:31:53 -3865.959273 16.0415 BFGS: 1915 15:31:54 -3866.054886 16.0690 BFGS: 1916 15:31:54 -3866.150585 16.0967 BFGS: 1917 15:31:54 -3866.246232 16.1241 BFGS: 1918 15:31:55 -3866.341852 16.1510 BFGS: 1919 15:31:55 -3866.437458 16.1777 BFGS: 1920 15:31:55 -3866.533038 16.2045 BFGS: 1921 15:31:56 -3866.628589 16.2308 BFGS: 1922 15:31:56 -3866.724115 16.2569 BFGS: 1923 15:31:56 -3866.819619 16.2828 BFGS: 1924 15:31:57 -3866.915103 16.3085 BFGS: 1925 15:31:57 -3867.010568 16.3340 BFGS: 1926 15:31:57 -3867.106030 16.3592 BFGS: 1927 15:31:57 -3867.201480 16.3840 BFGS: 1928 15:31:58 -3867.296919 16.4087 BFGS: 1929 15:31:58 -3867.392375 16.4337 BFGS: 1930 15:31:59 -3867.487904 16.4582 BFGS: 1931 15:31:59 -3867.583393 16.4823 BFGS: 1932 15:31:59 -3867.678853 16.5061 BFGS: 1933 15:32:00 -3867.774289 16.5297 BFGS: 1934 15:32:00 -3867.869702 16.5530 BFGS: 1935 15:32:00 -3867.965119 16.5761 BFGS: 1936 15:32:01 -3868.060629 16.5991 BFGS: 1937 15:32:01 -3868.156109 16.6217 BFGS: 1938 15:32:02 -3868.251661 16.6441 BFGS: 1939 15:32:02 -3868.347828 16.6672 BFGS: 1940 15:32:03 -3868.443906 16.6892 BFGS: 1941 15:32:03 -3868.539934 16.7107 BFGS: 1942 15:32:03 -3868.635912 16.7321 BFGS: 1943 15:32:03 -3868.731848 16.7531 BFGS: 1944 15:32:04 -3868.827770 16.7740 BFGS: 1945 15:32:04 -3868.923709 16.7935 BFGS: 1946 15:32:04 -3869.019611 16.8138 BFGS: 1947 15:32:05 -3869.115471 16.8338 BFGS: 1948 15:32:05 -3869.211259 16.8537 BFGS: 1949 15:32:05 -3869.307081 16.8725 BFGS: 1950 15:32:06 -3869.402815 16.8923 BFGS: 1951 15:32:06 -3869.498517 16.9114 BFGS: 1952 15:32:06 -3869.594190 16.9303 BFGS: 1953 15:32:07 -3869.689856 16.9488 BFGS: 1954 15:32:07 -3869.785542 16.9660 BFGS: 1955 15:32:07 -3869.881105 16.9848 BFGS: 1956 15:32:08 -3869.976638 17.0026 BFGS: 1957 15:32:09 -3870.072142 17.0202 BFGS: 1958 15:32:09 -3870.167666 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1.8570 BFGS: 9787 16:12:48 -4276.992103 1.8570 BFGS: 9788 16:12:48 -4276.992103 1.8570 BFGS: 9789 16:12:49 -4276.992103 1.8570 BFGS: 9790 16:12:49 -4276.992103 1.8570 BFGS: 9791 16:12:49 -4276.992103 1.8570 BFGS: 9792 16:12:49 -4276.992103 1.8570 BFGS: 9793 16:12:49 -4276.992103 1.8570 BFGS: 9794 16:12:50 -4276.992103 1.8570 BFGS: 9795 16:12:50 -4276.992103 1.8570 BFGS: 9796 16:12:50 -4276.992103 1.8570 BFGS: 9797 16:12:50 -4276.992103 1.8570 BFGS: 9798 16:12:50 -4276.992103 1.8570 BFGS: 9799 16:12:51 -4276.992103 1.8570 BFGS: 9800 16:12:51 -4276.992103 1.8570 BFGS: 9801 16:12:51 -4276.992103 1.8570 BFGS: 9802 16:12:51 -4276.992103 1.8570 BFGS: 9803 16:12:51 -4276.992103 1.8570 BFGS: 9804 16:12:52 -4276.992103 1.8570 BFGS: 9805 16:12:52 -4276.992103 1.8570 BFGS: 9806 16:12:52 -4276.992103 1.8570 BFGS: 9807 16:12:52 -4276.992103 1.8570 BFGS: 9808 16:12:52 -4276.992103 1.8570 BFGS: 9809 16:12:53 -4276.992103 1.8570 BFGS: 9810 16:12:53 -4276.992103 1.8570 BFGS: 9811 16:12:53 -4276.992103 1.8570 BFGS: 9812 16:12:53 -4276.992103 1.8570 BFGS: 9813 16:12:53 -4276.992103 1.8570 BFGS: 9814 16:12:54 -4276.992103 1.8570 BFGS: 9815 16:12:54 -4276.992103 1.8570 BFGS: 9816 16:12:54 -4276.992103 1.8570 BFGS: 9817 16:12:54 -4276.992103 1.8570 BFGS: 9818 16:12:54 -4276.992103 1.8570 BFGS: 9819 16:12:55 -4276.992103 1.8570 BFGS: 9820 16:12:55 -4276.992103 1.8570 BFGS: 9821 16:12:55 -4276.992103 1.8570 BFGS: 9822 16:12:55 -4276.992103 1.8570 BFGS: 9823 16:12:55 -4276.992103 1.8570 BFGS: 9824 16:12:55 -4276.992103 1.8570 BFGS: 9825 16:12:56 -4276.992103 1.8570 BFGS: 9826 16:12:56 -4276.992103 1.8570 BFGS: 9827 16:12:56 -4276.992103 1.8570 BFGS: 9828 16:12:56 -4276.992103 1.8570 BFGS: 9829 16:12:56 -4276.992103 1.8570 BFGS: 9830 16:12:57 -4276.992103 1.8570 BFGS: 9831 16:12:57 -4276.992103 1.8570 BFGS: 9832 16:12:57 -4276.992103 1.8570 BFGS: 9833 16:12:57 -4276.992103 1.8570 BFGS: 9834 16:12:57 -4276.992103 1.8570 BFGS: 9835 16:12:58 -4276.992103 1.8570 BFGS: 9836 16:12:58 -4276.992103 1.8570 BFGS: 9837 16:12:58 -4276.992103 1.8570 BFGS: 9838 16:12:58 -4276.992103 1.8570 BFGS: 9839 16:12:59 -4276.992103 1.8570 BFGS: 9840 16:12:59 -4276.992103 1.8570 BFGS: 9841 16:12:59 -4276.992103 1.8570 BFGS: 9842 16:12:59 -4276.992103 1.8570 BFGS: 9843 16:12:59 -4276.992103 1.8570 BFGS: 9844 16:13:00 -4276.992103 1.8570 BFGS: 9845 16:13:00 -4276.992103 1.8570 BFGS: 9846 16:13:00 -4276.992103 1.8570 BFGS: 9847 16:13:00 -4276.992103 1.8570 BFGS: 9848 16:13:00 -4276.992103 1.8570 BFGS: 9849 16:13:00 -4276.992103 1.8570 BFGS: 9850 16:13:01 -4276.992103 1.8570 BFGS: 9851 16:13:01 -4276.992103 1.8570 BFGS: 9852 16:13:01 -4276.992103 1.8570 BFGS: 9853 16:13:01 -4276.992103 1.8570 BFGS: 9854 16:13:01 -4276.992103 1.8570 BFGS: 9855 16:13:02 -4276.992103 1.8570 BFGS: 9856 16:13:02 -4276.992103 1.8570 BFGS: 9857 16:13:02 -4276.992103 1.8570 BFGS: 9858 16:13:02 -4276.992103 1.8570 BFGS: 9859 16:13:02 -4276.992103 1.8570 BFGS: 9860 16:13:03 -4276.992103 1.8570 BFGS: 9861 16:13:03 -4276.992103 1.8570 BFGS: 9862 16:13:03 -4276.992103 1.8570 BFGS: 9863 16:13:03 -4276.992103 1.8570 BFGS: 9864 16:13:03 -4276.992103 1.8570 BFGS: 9865 16:13:04 -4276.992103 1.8570 BFGS: 9866 16:13:04 -4276.992103 1.8570 BFGS: 9867 16:13:04 -4276.992103 1.8570 BFGS: 9868 16:13:04 -4276.992103 1.8570 BFGS: 9869 16:13:04 -4276.992103 1.8570 BFGS: 9870 16:13:05 -4276.992103 1.8570 BFGS: 9871 16:13:05 -4276.992103 1.8570 BFGS: 9872 16:13:05 -4276.992103 1.8570 BFGS: 9873 16:13:05 -4276.992103 1.8570 BFGS: 9874 16:13:05 -4276.992103 1.8570 BFGS: 9875 16:13:06 -4276.992103 1.8570 BFGS: 9876 16:13:06 -4276.992103 1.8570 BFGS: 9877 16:13:06 -4276.992103 1.8570 BFGS: 9878 16:13:06 -4276.992103 1.8570 BFGS: 9879 16:13:06 -4276.992103 1.8570 BFGS: 9880 16:13:06 -4276.992103 1.8570 BFGS: 9881 16:13:07 -4276.992103 1.8570 BFGS: 9882 16:13:07 -4276.992103 1.8570 BFGS: 9883 16:13:07 -4276.992103 1.8570 BFGS: 9884 16:13:07 -4276.992103 1.8570 BFGS: 9885 16:13:07 -4276.992103 1.8570 BFGS: 9886 16:13:08 -4276.992103 1.8570 BFGS: 9887 16:13:08 -4276.992103 1.8570 BFGS: 9888 16:13:08 -4276.992103 1.8570 BFGS: 9889 16:13:08 -4276.992103 1.8570 BFGS: 9890 16:13:08 -4276.992103 1.8570 BFGS: 9891 16:13:09 -4276.992103 1.8570 BFGS: 9892 16:13:09 -4276.992103 1.8570 BFGS: 9893 16:13:09 -4276.992103 1.8570 BFGS: 9894 16:13:09 -4276.992103 1.8570 BFGS: 9895 16:13:09 -4276.992103 1.8570 BFGS: 9896 16:13:10 -4276.992103 1.8570 BFGS: 9897 16:13:10 -4276.992103 1.8570 BFGS: 9898 16:13:10 -4276.992103 1.8570 BFGS: 9899 16:13:10 -4276.992103 1.8570 BFGS: 9900 16:13:10 -4276.992103 1.8570 BFGS: 9901 16:13:11 -4276.992103 1.8570 BFGS: 9902 16:13:11 -4276.992103 1.8570 BFGS: 9903 16:13:11 -4276.992103 1.8570 BFGS: 9904 16:13:11 -4276.992103 1.8570 BFGS: 9905 16:13:11 -4276.992103 1.8570 BFGS: 9906 16:13:12 -4276.992103 1.8570 BFGS: 9907 16:13:12 -4276.992103 1.8570 BFGS: 9908 16:13:12 -4276.992103 1.8570 BFGS: 9909 16:13:12 -4276.992103 1.8570 BFGS: 9910 16:13:12 -4276.992103 1.8570 BFGS: 9911 16:13:13 -4276.992103 1.8570 BFGS: 9912 16:13:13 -4276.992103 1.8570 BFGS: 9913 16:13:13 -4276.992103 1.8570 BFGS: 9914 16:13:13 -4276.992103 1.8570 BFGS: 9915 16:13:13 -4276.992103 1.8570 BFGS: 9916 16:13:14 -4276.992103 1.8570 BFGS: 9917 16:13:14 -4276.992103 1.8570 BFGS: 9918 16:13:14 -4276.992103 1.8570 BFGS: 9919 16:13:14 -4276.992103 1.8570 BFGS: 9920 16:13:14 -4276.992103 1.8570 BFGS: 9921 16:13:14 -4276.992103 1.8570 BFGS: 9922 16:13:15 -4276.992103 1.8570 BFGS: 9923 16:13:15 -4276.992103 1.8570 BFGS: 9924 16:13:15 -4276.992103 1.8570 BFGS: 9925 16:13:15 -4276.992103 1.8570 BFGS: 9926 16:13:15 -4276.992103 1.8570 BFGS: 9927 16:13:16 -4276.992103 1.8570 BFGS: 9928 16:13:16 -4276.992103 1.8570 BFGS: 9929 16:13:16 -4276.992103 1.8570 BFGS: 9930 16:13:16 -4276.992103 1.8570 BFGS: 9931 16:13:16 -4276.992103 1.8570 BFGS: 9932 16:13:17 -4276.992103 1.8570 BFGS: 9933 16:13:17 -4276.992103 1.8570 BFGS: 9934 16:13:17 -4276.992103 1.8570 BFGS: 9935 16:13:17 -4276.992103 1.8570 BFGS: 9936 16:13:17 -4276.992103 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1.8570 BFGS: 9962 16:13:22 -4276.992103 1.8570 BFGS: 9963 16:13:23 -4276.992103 1.8570 BFGS: 9964 16:13:23 -4276.992103 1.8570 BFGS: 9965 16:13:23 -4276.992103 1.8570 BFGS: 9966 16:13:23 -4276.992103 1.8570 BFGS: 9967 16:13:24 -4276.992103 1.8570 BFGS: 9968 16:13:24 -4276.992103 1.8570 BFGS: 9969 16:13:24 -4276.992103 1.8570 BFGS: 9970 16:13:24 -4276.992103 1.8570 BFGS: 9971 16:13:24 -4276.992103 1.8570 BFGS: 9972 16:13:24 -4276.992103 1.8570 BFGS: 9973 16:13:25 -4276.992103 1.8570 BFGS: 9974 16:13:25 -4276.992103 1.8570 BFGS: 9975 16:13:25 -4276.992103 1.8570 BFGS: 9976 16:13:25 -4276.992103 1.8570 BFGS: 9977 16:13:25 -4276.992103 1.8570 BFGS: 9978 16:13:26 -4276.992103 1.8570 BFGS: 9979 16:13:26 -4276.992103 1.8570 BFGS: 9980 16:13:26 -4276.992103 1.8570 BFGS: 9981 16:13:26 -4276.992103 1.8570 BFGS: 9982 16:13:26 -4276.992103 1.8570 BFGS: 9983 16:13:27 -4276.992103 1.8570 BFGS: 9984 16:13:27 -4276.992103 1.8570 BFGS: 9985 16:13:27 -4276.992103 1.8570 BFGS: 9986 16:13:27 -4276.992103 1.8570 BFGS: 9987 16:13:27 -4276.992103 1.8570 BFGS: 9988 16:13:28 -4276.992103 1.8570 BFGS: 9989 16:13:28 -4276.992103 1.8570 BFGS: 9990 16:13:28 -4276.992103 1.8570 BFGS: 9991 16:13:28 -4276.992103 1.8570 BFGS: 9992 16:13:28 -4276.992103 1.8570 BFGS: 9993 16:13:29 -4276.992103 1.8570 BFGS: 9994 16:13:29 -4276.992103 1.8570 BFGS: 9995 16:13:29 -4276.992103 1.8570 BFGS: 9996 16:13:29 -4276.992103 1.8570 BFGS: 9997 16:13:29 -4276.992103 1.8570 BFGS: 9998 16:13:30 -4276.992103 1.8570 BFGS: 9999 16:13:30 -4276.992103 1.8570 BFGS: 10000 16:13:30 -4276.992103 1.8570 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.376586524991026 eV/Angstrom Maximum stress component: 0.03413206570077144 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 2.50000000e-01 3.42092588e-15] [7.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 3.38834564e-15] [8.12117240e-01 6.69988622e-30 3.12492174e-01] [1.87882760e-01 0.00000000e+00 6.87507826e-01] [3.12117240e-01 5.00000000e-01 3.12492174e-01] [6.87882760e-01 5.00000000e-01 6.87507826e-01] [4.50255455e-01 1.43444545e-30 6.13022467e-01] [5.49744545e-01 9.03061810e-31 3.86977533e-01] [9.50255455e-01 5.00000000e-01 6.13022467e-01] [4.97445451e-02 5.00000000e-01 3.86977533e-01] [3.25935676e-01 1.14213605e-30 4.23784459e-01] [6.74064324e-01 8.16917650e-31 5.76215541e-01] [8.25935676e-01 5.00000000e-01 4.23784459e-01] [1.74064324e-01 5.00000000e-01 5.76215541e-01] [3.11602061e-02 0.00000000e+00 6.89300753e-01] [9.68839794e-01 2.71015334e-32 3.10699247e-01] [5.31160206e-01 5.00000000e-01 6.89300753e-01] [4.68839794e-01 5.00000000e-01 3.10699247e-01] [3.03478139e-01 0.00000000e+00 5.24668707e-01] [6.96521861e-01 9.05965545e-31 4.75331293e-01] [8.03478139e-01 5.00000000e-01 5.24668707e-01] [1.96521861e-01 5.00000000e-01 4.75331293e-01] [1.39986727e-01 2.82630277e-31 4.44015427e-01] [8.60013273e-01 0.00000000e+00 5.55984573e-01] [6.39986727e-01 5.00000000e-01 4.44015427e-01] [3.60013273e-01 5.00000000e-01 5.55984573e-01] [9.66413217e-01 0.00000000e+00 5.54581250e-01] [3.35867830e-02 2.51657096e-32 4.45418750e-01] [4.66413217e-01 5.00000000e-01 5.54581250e-01] [5.33586783e-01 5.00000000e-01 4.45418750e-01] [3.02830816e-01 1.04184893e-01 4.60556432e-01] [6.97169184e-01 1.04184893e-01 5.39443568e-01] [8.02830816e-01 6.04184893e-01 4.60556432e-01] [1.97169184e-01 6.04184893e-01 5.39443568e-01] [6.97169184e-01 8.95815107e-01 5.39443568e-01] [3.02830816e-01 8.95815107e-01 4.60556432e-01] [1.97169184e-01 3.95815107e-01 5.39443568e-01] [8.02830816e-01 3.95815107e-01 4.60556432e-01] [4.30718566e-01 8.81502027e-01 6.50011747e-01] [5.69281434e-01 8.81502027e-01 3.49988253e-01] [9.30718566e-01 3.81502027e-01 6.50011747e-01] [6.92814342e-02 3.81502027e-01 3.49988253e-01] [5.69281434e-01 1.18497973e-01 3.49988253e-01] [4.30718566e-01 1.18497973e-01 6.50011747e-01] [6.92814342e-02 6.18497973e-01 3.49988253e-01] [9.30718566e-01 6.18497973e-01 6.50011747e-01] [4.47573514e-01 2.09604841e-01 6.05527864e-01] [5.52426486e-01 2.09604841e-01 3.94472136e-01] [9.47573514e-01 7.09604841e-01 6.05527864e-01] [5.24264864e-02 7.09604841e-01 3.94472136e-01] [5.52426486e-01 7.90395159e-01 3.94472136e-01] [4.47573514e-01 7.90395159e-01 6.05527864e-01] [5.24264864e-02 2.90395159e-01 3.94472136e-01] [9.47573514e-01 2.90395159e-01 6.05527864e-01] [4.73461064e-01 3.00664043e-01 5.69913560e-01] [5.26538936e-01 3.00664043e-01 4.30086440e-01] [9.73461064e-01 8.00664043e-01 5.69913560e-01] [2.65389362e-02 8.00664043e-01 4.30086440e-01] [5.26538936e-01 6.99335957e-01 4.30086440e-01] [4.73461064e-01 6.99335957e-01 5.69913560e-01] [2.65389362e-02 1.99335957e-01 4.30086440e-01] [9.73461064e-01 1.99335957e-01 5.69913560e-01] [3.27074110e-01 2.08357877e-01 4.25446310e-01] [6.72925890e-01 2.08357877e-01 5.74553690e-01] [8.27074110e-01 7.08357877e-01 4.25446310e-01] [1.72925890e-01 7.08357877e-01 5.74553690e-01] [6.72925890e-01 7.91642123e-01 5.74553690e-01] [3.27074110e-01 7.91642123e-01 4.25446310e-01] [1.72925890e-01 2.91642123e-01 5.74553690e-01] [8.27074110e-01 2.91642123e-01 4.25446310e-01] [5.43404345e-01 3.99095004e-01 5.17181262e-01] [4.56595655e-01 3.99095004e-01 4.82818738e-01] [4.34043452e-02 8.99095004e-01 5.17181262e-01] [9.56595655e-01 8.99095004e-01 4.82818738e-01] [4.56595655e-01 6.00904996e-01 4.82818738e-01] [5.43404345e-01 6.00904996e-01 5.17181262e-01] [9.56595655e-01 1.00904996e-01 4.82818738e-01] [4.34043452e-02 1.00904996e-01 5.17181262e-01] [4.73456919e-01 9.89587454e-02 5.76363943e-01] [5.26543081e-01 9.89587454e-02 4.23636057e-01] [9.73456919e-01 5.98958745e-01 5.76363943e-01] [2.65430812e-02 5.98958745e-01 4.23636057e-01] [5.26543081e-01 9.01041255e-01 4.23636057e-01] [4.73456919e-01 9.01041255e-01 5.76363943e-01] [2.65430812e-02 4.01041255e-01 4.23636057e-01] [9.73456919e-01 4.01041255e-01 5.76363943e-01] [3.24842878e-01 3.93265135e-01 3.87278106e-01] [6.75157122e-01 3.93265135e-01 6.12721894e-01] [8.24842878e-01 8.93265135e-01 3.87278106e-01] [1.75157122e-01 8.93265135e-01 6.12721894e-01] [6.75157122e-01 6.06734865e-01 6.12721894e-01] [3.24842878e-01 6.06734865e-01 3.87278106e-01] [1.75157122e-01 1.06734865e-01 6.12721894e-01] [8.24842878e-01 1.06734865e-01 3.87278106e-01] [3.33290224e-01 2.91712702e-01 5.23136591e-01] [6.66709776e-01 2.91712702e-01 4.76863409e-01] [8.33290224e-01 7.91712702e-01 5.23136591e-01] [1.66709776e-01 7.91712702e-01 4.76863409e-01] [6.66709776e-01 7.08287298e-01 4.76863409e-01] [3.33290224e-01 7.08287298e-01 5.23136591e-01] [1.66709776e-01 2.08287298e-01 4.76863409e-01] [8.33290224e-01 2.08287298e-01 5.23136591e-01] [3.81960435e-01 3.96989825e-01 5.17940356e-01] [6.18039565e-01 3.96989825e-01 4.82059644e-01] [8.81960435e-01 8.96989825e-01 5.17940356e-01] [1.18039565e-01 8.96989825e-01 4.82059644e-01] [6.18039565e-01 6.03010175e-01 4.82059644e-01] [3.81960435e-01 6.03010175e-01 5.17940356e-01] [1.18039565e-01 1.03010175e-01 4.82059644e-01] [8.81960435e-01 1.03010175e-01 5.17940356e-01] [1.32636584e-01 3.31724409e-01 1.22919411e-01] [8.67363416e-01 3.31724409e-01 8.77080589e-01] [6.32636584e-01 8.31724409e-01 1.22919411e-01] [3.67363416e-01 8.31724409e-01 8.77080589e-01] [8.67363416e-01 6.68275591e-01 8.77080589e-01] [1.32636584e-01 6.68275591e-01 1.22919411e-01] [3.67363416e-01 1.68275591e-01 8.77080589e-01] [6.32636584e-01 1.68275591e-01 1.22919411e-01] [1.54606176e-01 3.39618873e-01 2.65200397e-01] [8.45393824e-01 3.39618873e-01 7.34799603e-01] [6.54606176e-01 8.39618873e-01 2.65200397e-01] [3.45393824e-01 8.39618873e-01 7.34799603e-01] [8.45393824e-01 6.60381127e-01 7.34799603e-01] [1.54606176e-01 6.60381127e-01 2.65200397e-01] [3.45393824e-01 1.60381127e-01 7.34799603e-01] [6.54606176e-01 1.60381127e-01 2.65200397e-01] [1.48055023e-01 1.81932153e-01 3.58586246e-01] [8.51944977e-01 1.81932153e-01 6.41413754e-01] [6.48055023e-01 6.81932153e-01 3.58586246e-01] [3.51944977e-01 6.81932153e-01 6.41413754e-01] [8.51944977e-01 8.18067847e-01 6.41413754e-01] [1.48055023e-01 8.18067847e-01 3.58586246e-01] [3.51944977e-01 3.18067847e-01 6.41413754e-01] [6.48055023e-01 3.18067847e-01 3.58586246e-01] [3.73158331e-01 1.57261821e-01 3.87680040e-01] [6.26841669e-01 1.57261821e-01 6.12319960e-01] [8.73158331e-01 6.57261821e-01 3.87680040e-01] [1.26841669e-01 6.57261821e-01 6.12319960e-01] [6.26841669e-01 8.42738179e-01 6.12319960e-01] [3.73158331e-01 8.42738179e-01 3.87680040e-01] [1.26841669e-01 3.42738179e-01 6.12319960e-01] [8.73158331e-01 3.42738179e-01 3.87680040e-01] [6.67631231e-01 3.45918618e-01 7.43861049e-01] [3.32368769e-01 3.45918618e-01 2.56138951e-01] [1.67631231e-01 8.45918618e-01 7.43861049e-01] [8.32368769e-01 8.45918618e-01 2.56138951e-01] [3.32368769e-01 6.54081382e-01 2.56138951e-01] [6.67631231e-01 6.54081382e-01 7.43861049e-01] [8.32368769e-01 1.54081382e-01 2.56138951e-01] [1.67631231e-01 1.54081382e-01 7.43861049e-01] [6.62556049e-01 8.42972882e-01 8.27084084e-01] [3.37443951e-01 8.42972882e-01 1.72915916e-01] [1.62556049e-01 3.42972882e-01 8.27084084e-01] [8.37443951e-01 3.42972882e-01 1.72915916e-01] [3.37443951e-01 1.57027118e-01 1.72915916e-01] [6.62556049e-01 1.57027118e-01 8.27084084e-01] [8.37443951e-01 6.57027118e-01 1.72915916e-01] [1.62556049e-01 6.57027118e-01 8.27084084e-01] [9.50436868e-01 1.56702617e-01 2.14501931e-01] [4.95631317e-02 1.56702617e-01 7.85498069e-01] [4.50436868e-01 6.56702617e-01 2.14501931e-01] [5.49563132e-01 6.56702617e-01 7.85498069e-01] [4.95631317e-02 8.43297383e-01 7.85498069e-01] [9.50436868e-01 8.43297383e-01 2.14501931e-01] [5.49563132e-01 3.43297383e-01 7.85498069e-01] [4.50436868e-01 3.43297383e-01 2.14501931e-01]] cellpar = Cell([[20.16356257223713, 5.536292924863465e-18, 6.943133205180242], [2.1133127438817392e-17, 6.367290013069047, 8.078260794557344e-17], [-18.075785432815465, 1.3097668309527152e-16, 0.5910870679585173]]) forces = [[ 1.49388018e-25 -8.37472613e-43 7.39742603e-27] [-6.65500108e-26 -7.07225188e-27 -8.94403845e-28] [ 5.47002533e-27 -7.71518387e-27 -2.01379149e-26] [-1.49388018e-25 8.37472613e-43 -7.39742603e-27] [-6.65139831e-02 -9.55518901e-18 -5.01035522e-01] [ 6.65139831e-02 9.55518901e-18 5.01035522e-01] [-6.65139831e-02 -9.55518901e-18 -5.01035522e-01] [ 6.65139831e-02 9.55518901e-18 5.01035522e-01] [ 1.15196790e+00 -2.80466437e-19 3.66750795e-01] [-1.15196790e+00 2.80466439e-19 -3.66750795e-01] [ 1.15196790e+00 -2.80466438e-19 3.66750795e-01] [-1.15196790e+00 2.80466439e-19 -3.66750795e-01] [-1.21343951e+00 2.06051030e-17 6.31900159e-01] [ 1.21343951e+00 -2.06051030e-17 -6.31900159e-01] [-1.21343951e+00 2.06051030e-17 6.31900159e-01] [ 1.21343951e+00 -2.06051030e-17 -6.31900159e-01] [ 4.44771130e-01 -4.54663083e-18 -8.09142341e-02] [-4.44771130e-01 4.54663083e-18 8.09142341e-02] [ 4.44771130e-01 -4.54663083e-18 -8.09142341e-02] [-4.44771130e-01 4.54663083e-18 8.09142341e-02] [-1.35912919e+00 1.30743738e-17 2.06187042e-01] [ 1.35912919e+00 -1.30743738e-17 -2.06187042e-01] [-1.35912919e+00 1.30743738e-17 2.06187042e-01] [ 1.35912919e+00 -1.30743738e-17 -2.06187042e-01] [-1.45504877e-01 1.43925970e-18 2.40567296e-02] [ 1.45504877e-01 -1.43925970e-18 -2.40567296e-02] [-1.45504877e-01 1.43925970e-18 2.40567296e-02] [ 1.45504877e-01 -1.43925970e-18 -2.40567296e-02] [-9.14077624e-01 -2.09078621e-17 -1.35038317e+00] [ 9.14077624e-01 2.09078621e-17 1.35038317e+00] [-9.14077624e-01 -2.09078621e-17 -1.35038317e+00] [ 9.14077624e-01 2.09078621e-17 1.35038317e+00] [ 1.91856742e+00 1.23921181e+00 1.05448487e+00] [-1.91856742e+00 1.23921181e+00 -1.05448487e+00] [ 1.91856742e+00 1.23921181e+00 1.05448487e+00] [-1.91856742e+00 1.23921181e+00 -1.05448487e+00] [-1.91856742e+00 -1.23921181e+00 -1.05448487e+00] [ 1.91856742e+00 -1.23921181e+00 1.05448487e+00] [-1.91856742e+00 -1.23921181e+00 -1.05448487e+00] [ 1.91856742e+00 -1.23921181e+00 1.05448487e+00] [-3.97976966e-01 -8.33216578e-03 2.25870456e+00] [ 3.97976966e-01 -8.33216578e-03 -2.25870456e+00] [-3.97976966e-01 -8.33216578e-03 2.25870456e+00] [ 3.97976966e-01 -8.33216578e-03 -2.25870456e+00] [ 3.97976966e-01 8.33216578e-03 -2.25870456e+00] [-3.97976966e-01 8.33216578e-03 2.25870456e+00] [ 3.97976966e-01 8.33216578e-03 -2.25870456e+00] [-3.97976966e-01 8.33216578e-03 2.25870456e+00] [-1.57759612e+00 7.43521235e-01 -7.23871697e-02] [ 1.57759612e+00 7.43521235e-01 7.23871697e-02] [-1.57759612e+00 7.43521235e-01 -7.23871697e-02] [ 1.57759612e+00 7.43521235e-01 7.23871697e-02] [ 1.57759612e+00 -7.43521235e-01 7.23871697e-02] [-1.57759612e+00 -7.43521235e-01 -7.23871697e-02] [ 1.57759612e+00 -7.43521235e-01 7.23871697e-02] [-1.57759612e+00 -7.43521235e-01 -7.23871697e-02] [ 9.31693607e-01 -2.17937678e-01 -1.07105386e+00] [-9.31693607e-01 -2.17937678e-01 1.07105386e+00] [ 9.31693607e-01 -2.17937678e-01 -1.07105386e+00] [-9.31693607e-01 -2.17937678e-01 1.07105386e+00] [-9.31693607e-01 2.17937678e-01 1.07105386e+00] [ 9.31693607e-01 2.17937678e-01 -1.07105386e+00] [-9.31693607e-01 2.17937678e-01 1.07105386e+00] [ 9.31693607e-01 2.17937678e-01 -1.07105386e+00] [ 2.40827041e-01 -1.33520013e+00 1.42600952e+00] [-2.40827041e-01 -1.33520013e+00 -1.42600952e+00] [ 2.40827041e-01 -1.33520013e+00 1.42600952e+00] [-2.40827041e-01 -1.33520013e+00 -1.42600952e+00] [-2.40827041e-01 1.33520013e+00 -1.42600952e+00] [ 2.40827041e-01 1.33520013e+00 1.42600952e+00] [-2.40827041e-01 1.33520013e+00 -1.42600952e+00] [ 2.40827041e-01 1.33520013e+00 1.42600952e+00] [ 1.21763281e+00 -5.42684920e-02 -3.30341686e-01] [-1.21763281e+00 -5.42684920e-02 3.30341686e-01] [ 1.21763281e+00 -5.42684920e-02 -3.30341686e-01] [-1.21763281e+00 -5.42684920e-02 3.30341686e-01] [-1.21763281e+00 5.42684920e-02 3.30341686e-01] [ 1.21763281e+00 5.42684920e-02 -3.30341686e-01] [-1.21763281e+00 5.42684920e-02 3.30341686e-01] [ 1.21763281e+00 5.42684920e-02 -3.30341686e-01] [-3.33383821e-01 -2.15923337e-01 2.80391684e-01] [ 3.33383821e-01 -2.15923337e-01 -2.80391684e-01] [-3.33383821e-01 -2.15923337e-01 2.80391684e-01] [ 3.33383821e-01 -2.15923337e-01 -2.80391684e-01] [ 3.33383821e-01 2.15923337e-01 -2.80391684e-01] [-3.33383821e-01 2.15923337e-01 2.80391684e-01] [ 3.33383821e-01 2.15923337e-01 -2.80391684e-01] [-3.33383821e-01 2.15923337e-01 2.80391684e-01] [ 6.68608906e-01 -6.12707086e-01 -8.00120483e-01] [-6.68608906e-01 -6.12707086e-01 8.00120483e-01] [ 6.68608906e-01 -6.12707086e-01 -8.00120483e-01] [-6.68608906e-01 -6.12707086e-01 8.00120483e-01] [-6.68608906e-01 6.12707086e-01 8.00120483e-01] [ 6.68608906e-01 6.12707086e-01 -8.00120483e-01] [-6.68608906e-01 6.12707086e-01 8.00120483e-01] [ 6.68608906e-01 6.12707086e-01 -8.00120483e-01] [ 1.58268732e+00 -1.11227370e+00 -1.05949354e+00] [-1.58268732e+00 -1.11227370e+00 1.05949354e+00] [ 1.58268732e+00 -1.11227370e+00 -1.05949354e+00] [-1.58268732e+00 -1.11227370e+00 1.05949354e+00] [-1.58268732e+00 1.11227370e+00 1.05949354e+00] [ 1.58268732e+00 1.11227370e+00 -1.05949354e+00] [-1.58268732e+00 1.11227370e+00 1.05949354e+00] [ 1.58268732e+00 1.11227370e+00 -1.05949354e+00] [-5.67218270e-01 1.70960428e-01 5.99625655e-01] [ 5.67218270e-01 1.70960428e-01 -5.99625655e-01] [-5.67218270e-01 1.70960428e-01 5.99625655e-01] [ 5.67218270e-01 1.70960428e-01 -5.99625655e-01] [ 5.67218270e-01 -1.70960428e-01 -5.99625655e-01] [-5.67218270e-01 -1.70960428e-01 5.99625655e-01] [ 5.67218270e-01 -1.70960428e-01 -5.99625655e-01] [-5.67218270e-01 -1.70960428e-01 5.99625655e-01] [-5.35816240e-02 3.85312453e-01 1.08214407e-01] [ 5.35816240e-02 3.85312453e-01 -1.08214407e-01] [-5.35816240e-02 3.85312453e-01 1.08214407e-01] [ 5.35816240e-02 3.85312453e-01 -1.08214407e-01] [ 5.35816240e-02 -3.85312453e-01 -1.08214407e-01] [-5.35816240e-02 -3.85312453e-01 1.08214407e-01] [ 5.35816240e-02 -3.85312453e-01 -1.08214407e-01] [-5.35816240e-02 -3.85312453e-01 1.08214407e-01] [-1.13286180e+00 -6.23341195e-01 2.76178824e-01] [ 1.13286180e+00 -6.23341195e-01 -2.76178824e-01] [-1.13286180e+00 -6.23341195e-01 2.76178824e-01] [ 1.13286180e+00 -6.23341195e-01 -2.76178824e-01] [ 1.13286180e+00 6.23341195e-01 -2.76178824e-01] [-1.13286180e+00 6.23341195e-01 2.76178824e-01] [ 1.13286180e+00 6.23341195e-01 -2.76178824e-01] [-1.13286180e+00 6.23341195e-01 2.76178824e-01] [-2.92785282e-01 4.83870300e-01 -2.37658652e+00] [ 2.92785282e-01 4.83870300e-01 2.37658652e+00] [-2.92785282e-01 4.83870300e-01 -2.37658652e+00] [ 2.92785282e-01 4.83870300e-01 2.37658652e+00] [ 2.92785282e-01 -4.83870300e-01 2.37658652e+00] [-2.92785282e-01 -4.83870300e-01 -2.37658652e+00] [ 2.92785282e-01 -4.83870300e-01 2.37658652e+00] [-2.92785282e-01 -4.83870300e-01 -2.37658652e+00] [-4.76727645e-01 2.23910287e-01 3.36036348e-01] [ 4.76727645e-01 2.23910287e-01 -3.36036348e-01] [-4.76727645e-01 2.23910287e-01 3.36036348e-01] [ 4.76727645e-01 2.23910287e-01 -3.36036348e-01] [ 4.76727645e-01 -2.23910287e-01 -3.36036348e-01] [-4.76727645e-01 -2.23910287e-01 3.36036348e-01] [ 4.76727645e-01 -2.23910287e-01 -3.36036348e-01] [-4.76727645e-01 -2.23910287e-01 3.36036348e-01] [ 2.08555404e+00 -5.72958722e-01 7.20750929e-01] [-2.08555404e+00 -5.72958722e-01 -7.20750929e-01] [ 2.08555404e+00 -5.72958722e-01 7.20750929e-01] [-2.08555404e+00 -5.72958722e-01 -7.20750929e-01] [-2.08555404e+00 5.72958722e-01 -7.20750929e-01] [ 2.08555404e+00 5.72958722e-01 7.20750929e-01] [-2.08555404e+00 5.72958722e-01 -7.20750929e-01] [ 2.08555404e+00 5.72958722e-01 7.20750929e-01] [-5.29195866e-01 3.90084176e-01 -8.51710316e-01] [ 5.29195866e-01 3.90084176e-01 8.51710316e-01] [-5.29195866e-01 3.90084176e-01 -8.51710316e-01] [ 5.29195866e-01 3.90084176e-01 8.51710316e-01] [ 5.29195866e-01 -3.90084176e-01 8.51710316e-01] [-5.29195866e-01 -3.90084176e-01 -8.51710316e-01] [ 5.29195866e-01 -3.90084176e-01 8.51710316e-01] [-5.29195866e-01 -3.90084176e-01 -8.51710316e-01] [-7.69364727e-03 1.50330760e-01 1.04157491e+00] [ 7.69364727e-03 1.50330760e-01 -1.04157491e+00] [-7.69364727e-03 1.50330760e-01 1.04157491e+00] [ 7.69364727e-03 1.50330760e-01 -1.04157491e+00] [ 7.69364727e-03 -1.50330760e-01 -1.04157491e+00] [-7.69364727e-03 -1.50330760e-01 1.04157491e+00] [ 7.69364727e-03 -1.50330760e-01 -1.04157491e+00] [-7.69364727e-03 -1.50330760e-01 1.04157491e+00]] stress = [-3.41320657e-02 1.90625525e-02 7.61654873e-03 3.34495566e-20 -9.81564388e-03 1.23604282e-19] energy per atom = -25.458286329950223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0