element(s): ['Al', 'Cr'] AFLOW prototype label: A8B5_hR26_160_a3bc_a3b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.503802', '0.59792039', '0.29861528', '0.88345696', '0.36135358', '0.020975612', '0.66071047', '0.45047231', '0.29266451', '0.63787353', '0.0088368207', '0.27992147', '0.012140134', '0.63778166', '0.63007213', '0.9898081', '0.92450439', '0.30363104', '0.66563447'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0. 0. 0.29861528] [0.78012599 0.21987401 0.58122759] [0.73674605 0.26325395 0.92396442] [0.88493033 0.11506967 0.40773418] [0.67237441 0.70675224 0.63125663] [0. 0. 0.88345696] [0.90963845 0.09036155 0.09919837] [0.79145282 0.20854718 0.22068731] [0.88008801 0.11991199 0.74998412]] spacegroup = 160 cell = [[13.5038, 0, 0], [-6.7519, 11.694633847624, 0], [0, 0, 8.0742]] ========================================= Step Time Energy fmax BFGS: 0 17:06:10 -942.154145 15.7695 BFGS: 1 17:06:10 -946.402018 15.8660 BFGS: 2 17:06:10 -950.243322 15.9382 BFGS: 3 17:06:10 -953.967097 16.0018 BFGS: 4 17:06:10 -957.657200 16.0561 BFGS: 5 17:06:10 -961.337353 16.1027 BFGS: 6 17:06:10 -965.006703 16.1444 BFGS: 7 17:06:10 -968.652648 16.1769 BFGS: 8 17:06:10 -972.258641 16.2035 BFGS: 9 17:06:10 -975.805920 16.2227 BFGS: 10 17:06:10 -979.278577 16.2324 BFGS: 11 17:06:10 -982.666916 16.2378 BFGS: 12 17:06:10 -985.967536 16.2363 BFGS: 13 17:06:11 -989.181818 16.2306 BFGS: 14 17:06:11 -992.315794 16.2196 BFGS: 15 17:06:11 -995.376625 16.2064 BFGS: 16 17:06:11 -998.371975 16.1914 BFGS: 17 17:06:11 -1001.308698 16.1738 BFGS: 18 17:06:11 -1004.193103 16.1560 BFGS: 19 17:06:11 -1007.030194 16.1376 BFGS: 20 17:06:11 -1009.823423 16.1180 BFGS: 21 17:06:11 -1012.575582 16.0975 BFGS: 22 17:06:11 -1015.288648 16.0769 BFGS: 23 17:06:11 -1017.964451 16.0604 BFGS: 24 17:06:11 -1020.604783 16.0401 BFGS: 25 17:06:11 -1023.210879 16.0215 BFGS: 26 17:06:11 -1025.783776 16.0032 BFGS: 27 17:06:11 -1028.325387 15.9843 BFGS: 28 17:06:11 -1030.837156 15.9672 BFGS: 29 17:06:11 -1033.320768 15.9526 BFGS: 30 17:06:11 -1035.778397 15.9360 BFGS: 31 17:06:12 -1038.210883 15.9198 BFGS: 32 17:06:12 -1040.621276 15.9042 BFGS: 33 17:06:12 -1043.009739 15.8888 BFGS: 34 17:06:12 -1045.377075 15.8750 BFGS: 35 17:06:12 -1047.725080 15.8605 BFGS: 36 17:06:12 -1050.054436 15.8463 BFGS: 37 17:06:12 -1052.366372 15.8326 BFGS: 38 17:06:12 -1054.662283 15.8206 BFGS: 39 17:06:12 -1056.943242 15.8089 BFGS: 40 17:06:12 -1059.210588 15.7960 BFGS: 41 17:06:12 -1061.465338 15.7834 BFGS: 42 17:06:12 -1063.708783 15.7714 BFGS: 43 17:06:12 -1065.942147 15.7593 BFGS: 44 17:06:12 -1068.167520 15.7486 BFGS: 45 17:06:12 -1070.386150 15.7378 BFGS: 46 17:06:13 -1072.597539 15.7302 BFGS: 47 17:06:13 -1074.802222 15.7193 BFGS: 48 17:06:13 -1077.001733 15.7067 BFGS: 49 17:06:13 -1079.196585 15.6937 BFGS: 50 17:06:13 -1081.387328 15.6804 BFGS: 51 17:06:13 -1083.574457 15.6669 BFGS: 52 17:06:13 -1085.758942 15.6545 BFGS: 53 17:06:13 -1087.940285 15.6396 BFGS: 54 17:06:13 -1090.119185 15.6253 BFGS: 55 17:06:13 -1092.296618 15.6092 BFGS: 56 17:06:13 -1094.471751 15.5938 BFGS: 57 17:06:14 -1096.644520 15.5761 BFGS: 58 17:06:14 -1098.815301 15.5596 BFGS: 59 17:06:14 -1100.984495 15.5430 BFGS: 60 17:06:14 -1103.151283 15.5228 BFGS: 61 17:06:14 -1105.316030 15.5031 BFGS: 62 17:06:14 -1107.478862 15.4826 BFGS: 63 17:06:14 -1109.640168 15.4604 BFGS: 64 17:06:14 -1111.799589 15.4420 BFGS: 65 17:06:14 -1113.956598 15.4202 BFGS: 66 17:06:14 -1116.110902 15.3950 BFGS: 67 17:06:15 -1118.262711 15.3692 BFGS: 68 17:06:15 -1120.411818 15.3433 BFGS: 69 17:06:15 -1122.558171 15.3146 BFGS: 70 17:06:15 -1124.702107 15.2859 BFGS: 71 17:06:15 -1126.843513 15.2566 BFGS: 72 17:06:15 -1128.982166 15.2256 BFGS: 73 17:06:15 -1131.118398 15.1926 BFGS: 74 17:06:15 -1133.251525 15.1583 BFGS: 75 17:06:15 -1135.381186 15.1216 BFGS: 76 17:06:15 -1137.507763 15.0871 BFGS: 77 17:06:16 -1139.630549 15.0479 BFGS: 78 17:06:16 -1141.750047 15.0098 BFGS: 79 17:06:16 -1143.866007 14.9681 BFGS: 80 17:06:16 -1145.978580 14.9258 BFGS: 81 17:06:16 -1148.088868 14.8816 BFGS: 82 17:06:16 -1150.195447 14.8363 BFGS: 83 17:06:16 -1152.298620 14.7907 BFGS: 84 17:06:16 -1154.399097 14.7425 BFGS: 85 17:06:16 -1156.495577 14.6941 BFGS: 86 17:06:17 -1158.587776 14.6432 BFGS: 87 17:06:17 -1160.676270 14.5923 BFGS: 88 17:06:17 -1162.761354 14.5386 BFGS: 89 17:06:17 -1164.842372 14.4846 BFGS: 90 17:06:17 -1166.918919 14.4295 BFGS: 91 17:06:17 -1168.990748 14.3733 BFGS: 92 17:06:18 -1171.058752 14.3137 BFGS: 93 17:06:18 -1173.122432 14.2526 BFGS: 94 17:06:18 -1175.181822 14.1921 BFGS: 95 17:06:18 -1177.236249 14.1271 BFGS: 96 17:06:18 -1179.285647 14.0615 BFGS: 97 17:06:18 -1181.329858 13.9957 BFGS: 98 17:06:19 -1183.369618 13.9269 BFGS: 99 17:06:19 -1185.402624 13.8550 BFGS: 100 17:06:19 -1187.429726 13.7831 BFGS: 101 17:06:19 -1189.449273 13.7069 BFGS: 102 17:06:20 -1191.462391 13.6332 BFGS: 103 17:06:20 -1193.467732 13.5534 BFGS: 104 17:06:20 -1195.465776 13.4753 BFGS: 105 17:06:21 -1197.454667 13.3919 BFGS: 106 17:06:21 -1199.434855 13.3082 BFGS: 107 17:06:21 -1201.405189 13.2210 BFGS: 108 17:06:21 -1203.365694 13.1336 BFGS: 109 17:06:22 -1205.315734 13.0438 BFGS: 110 17:06:22 -1207.255399 12.9525 BFGS: 111 17:06:23 -1209.183787 12.8596 BFGS: 112 17:06:23 -1211.099466 12.7636 BFGS: 113 17:06:23 -1213.001851 12.6641 BFGS: 114 17:06:24 -1214.890791 12.5641 BFGS: 115 17:06:24 -1216.764726 12.4622 BFGS: 116 17:06:24 -1218.623496 12.3577 BFGS: 117 17:06:25 -1220.466381 12.2490 BFGS: 118 17:06:26 -1222.292285 12.1383 BFGS: 119 17:06:27 -1224.100350 12.0249 BFGS: 120 17:06:27 -1225.890158 11.9100 BFGS: 121 17:06:27 -1227.661852 11.7950 BFGS: 122 17:06:29 -1229.413725 11.6748 BFGS: 123 17:06:29 -1231.144618 11.5528 BFGS: 124 17:06:30 -1232.853995 11.4277 BFGS: 125 17:06:30 -1234.541183 11.3013 BFGS: 126 17:06:30 -1236.205345 11.1713 BFGS: 127 17:06:31 -1237.846107 11.0395 BFGS: 128 17:06:31 -1239.462422 10.9069 BFGS: 129 17:06:31 -1241.054314 10.7705 BFGS: 130 17:06:32 -1242.620932 10.6310 BFGS: 131 17:06:33 -1244.161583 10.4906 BFGS: 132 17:06:33 -1245.675761 10.3479 BFGS: 133 17:06:33 -1247.163726 10.2030 BFGS: 134 17:06:34 -1248.624323 10.0552 BFGS: 135 17:06:34 -1250.057848 9.9037 BFGS: 136 17:06:35 -1251.463996 9.7535 BFGS: 137 17:06:36 -1252.842567 9.5995 BFGS: 138 17:06:37 -1254.194001 9.4442 BFGS: 139 17:06:37 -1255.518149 9.2860 BFGS: 140 17:06:38 -1256.815229 9.1278 BFGS: 141 17:06:38 -1258.085972 8.9663 BFGS: 142 17:06:39 -1259.330066 8.8029 BFGS: 143 17:06:40 -1260.548413 8.6344 BFGS: 144 17:06:40 -1261.741151 8.4681 BFGS: 145 17:06:41 -1262.909477 8.2967 BFGS: 146 17:06:42 -1264.053501 8.1275 BFGS: 147 17:06:42 -1265.174716 7.9530 BFGS: 148 17:06:43 -1266.274002 7.7937 BFGS: 149 17:06:44 -1267.353186 7.6201 BFGS: 150 17:06:44 -1268.412138 7.4454 BFGS: 151 17:06:44 -1269.452485 7.2689 BFGS: 152 17:06:45 -1270.474379 7.0920 BFGS: 153 17:06:45 -1271.479374 6.9132 BFGS: 154 17:06:46 -1272.467969 6.7375 BFGS: 155 17:06:46 -1273.441971 6.5615 BFGS: 156 17:06:47 -1274.401081 6.3827 BFGS: 157 17:06:47 -1275.347071 6.2028 BFGS: 158 17:06:47 -1276.279083 6.0216 BFGS: 159 17:06:48 -1277.199065 5.8431 BFGS: 160 17:06:48 -1278.105976 5.6614 BFGS: 161 17:06:48 -1279.001340 5.4827 BFGS: 162 17:06:49 -1279.883722 5.3022 BFGS: 163 17:06:49 -1280.754465 5.1220 BFGS: 164 17:06:49 -1281.611838 4.9394 BFGS: 165 17:06:50 -1282.456837 4.7611 BFGS: 166 17:06:51 -1283.288205 4.5778 BFGS: 167 17:06:51 -1284.106631 4.3984 BFGS: 168 17:06:52 -1284.911595 4.5963 BFGS: 169 17:06:53 -1285.701935 4.8053 BFGS: 170 17:06:53 -1286.477710 4.9951 BFGS: 171 17:06:54 -1287.238225 5.1909 BFGS: 172 17:06:55 -1287.983338 5.3624 BFGS: 173 17:06:55 -1288.712046 5.5343 BFGS: 174 17:06:56 -1289.424827 5.6804 BFGS: 175 17:06:56 -1290.120576 5.8228 BFGS: 176 17:06:56 -1290.800025 5.9348 BFGS: 177 17:06:57 -1291.462169 6.0430 BFGS: 178 17:06:57 -1292.107687 6.1168 BFGS: 179 17:06:57 -1292.736730 6.1870 BFGS: 180 17:06:58 -1293.349673 6.2218 BFGS: 181 17:06:58 -1293.947461 6.2493 BFGS: 182 17:06:59 -1294.530712 6.2396 BFGS: 183 17:06:59 -1295.100602 6.2254 BFGS: 184 17:06:59 -1295.657629 6.1721 BFGS: 185 17:07:00 -1296.203306 6.1136 BFGS: 186 17:07:00 -1296.737821 6.0156 BFGS: 187 17:07:00 -1297.262563 5.9137 BFGS: 188 17:07:01 -1297.777860 5.7722 BFGS: 189 17:07:01 -1298.284972 5.6174 BFGS: 190 17:07:01 -1298.784682 5.4557 BFGS: 191 17:07:02 -1299.278258 5.3069 BFGS: 192 17:07:02 -1299.765819 5.1032 BFGS: 193 17:07:02 -1300.247776 4.8804 BFGS: 194 17:07:03 -1300.724308 4.5802 BFGS: 195 17:07:03 -1301.193446 4.2596 BFGS: 196 17:07:03 -1301.655054 3.8074 BFGS: 197 17:07:03 -1302.106820 3.3330 BFGS: 198 17:07:04 -1302.544658 2.6291 BFGS: 199 17:07:04 -1302.942590 2.3555 BFGS: 200 17:07:04 -1303.114832 2.2933 BFGS: 201 17:07:05 -1303.339956 2.0454 BFGS: 202 17:07:05 -1303.505269 1.7919 BFGS: 203 17:07:05 -1303.647937 1.5286 BFGS: 204 17:07:06 -1303.772335 1.2694 BFGS: 205 17:07:06 -1303.879307 1.0069 BFGS: 206 17:07:06 -1303.970021 0.7462 BFGS: 207 17:07:06 -1304.043718 0.5134 BFGS: 208 17:07:07 -1304.099682 0.4104 BFGS: 209 17:07:07 -1304.133824 0.2731 BFGS: 210 17:07:07 -1304.142849 0.1399 BFGS: 211 17:07:07 -1304.148682 0.0987 BFGS: 212 17:07:08 -1304.150804 0.1026 BFGS: 213 17:07:08 -1304.151054 0.0954 BFGS: 214 17:07:08 -1304.151180 0.0889 BFGS: 215 17:07:08 -1304.151500 0.0667 BFGS: 216 17:07:08 -1304.151786 0.0420 BFGS: 217 17:07:09 -1304.151990 0.0226 BFGS: 218 17:07:09 -1304.152118 0.0157 BFGS: 219 17:07:09 -1304.152183 0.0068 BFGS: 220 17:07:09 -1304.152209 0.0028 BFGS: 221 17:07:09 -1304.152212 0.0021 BFGS: 222 17:07:10 -1304.152213 0.0020 BFGS: 223 17:07:10 -1304.152213 0.0019 BFGS: 224 17:07:10 -1304.152213 0.0017 BFGS: 225 17:07:11 -1304.152213 0.0016 BFGS: 226 17:07:11 -1304.152213 0.0016 BFGS: 227 17:07:11 -1304.152214 0.0013 BFGS: 228 17:07:11 -1304.152214 0.0010 BFGS: 229 17:07:12 -1304.152215 0.0005 BFGS: 230 17:07:12 -1304.152215 0.0001 BFGS: 231 17:07:12 -1304.152215 0.0000 BFGS: 232 17:07:13 -1304.152215 0.0000 BFGS: 233 17:07:13 -1304.152215 0.0000 BFGS: 234 17:07:13 -1304.152215 0.0000 BFGS: 235 17:07:13 -1304.152215 0.0000 BFGS: 236 17:07:13 -1304.152215 0.0000 BFGS: 237 17:07:14 -1304.152215 0.0000 Minimization converged after 237 steps. Maximum force component: 8.11743142910484e-09 eV/Angstrom Maximum stress component: 1.1246680282925555e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0.45624153] [0.66666667 0.33333333 0.78957486] [0.33333333 0.66666667 0.12290819] [0.76282866 0.23717134 0.61507399] [0.76282866 0.52565733 0.61507399] [0.47434267 0.23717134 0.61507399] [0.42949533 0.57050467 0.94840733] [0.42949533 0.85899066 0.94840733] [0.14100934 0.57050467 0.94840733] [0.096162 0.903838 0.28174066] [0.096162 0.192324 0.28174066] [0.807676 0.903838 0.28174066] [0.76946875 0.23053125 0.9351808 ] [0.76946875 0.53893751 0.9351808 ] [0.46106249 0.23053125 0.9351808 ] [0.43613542 0.56386458 0.26851413] [0.43613542 0.87227084 0.26851413] [0.12772916 0.56386458 0.26851413] [0.10280209 0.89719791 0.60184747] [0.10280209 0.20560417 0.60184747] [0.79439583 0.89719791 0.60184747] [0.88770773 0.11229227 0.4245862 ] [0.88770773 0.77541547 0.4245862 ] [0.22458453 0.11229227 0.4245862 ] [0.5543744 0.4456256 0.75791953] [0.5543744 0.1087488 0.75791953] [0.8912512 0.4456256 0.75791953] [0.22104107 0.77895893 0.09125286] [0.22104107 0.44208213 0.09125286] [0.55791787 0.77895893 0.09125286] [0.68034179 0.66839236 0.56096872] [0.33160764 0.01194943 0.56096872] [0.98805057 0.31965821 0.56096872] [0.33160764 0.31965821 0.56096872] [0.98805057 0.66839236 0.56096872] [0.68034179 0.01194943 0.56096872] [0.34700846 0.00172569 0.89430206] [0.99827431 0.34528276 0.89430206] [0.65471724 0.65299154 0.89430206] [0.99827431 0.65299154 0.89430206] [0.65471724 0.00172569 0.89430206] [0.34700846 0.34528276 0.89430206] [0.01367512 0.33505903 0.22763539] [0.66494097 0.67861609 0.22763539] [0.32138391 0.98632488 0.22763539] [0.66494097 0.98632488 0.22763539] [0.32138391 0.33505903 0.22763539] [0.01367512 0.67861609 0.22763539] [1. 1. 0.79346909] [0.66666667 0.33333333 0.12680242] [0.33333333 0.66666667 0.46013575] [0.88590264 0.11409736 0.09402356] [0.88590264 0.77180528 0.09402356] [0.22819472 0.11409736 0.09402356] [0.5525693 0.4474307 0.42735689] [0.5525693 0.10513861 0.42735689] [0.89486139 0.4474307 0.42735689] [0.21923597 0.78076403 0.76069023] [0.21923597 0.43847194 0.76069023] [0.56152806 0.78076403 0.76069023] [0.77861287 0.22138713 0.27952694] [0.77861287 0.55722574 0.27952694] [0.44277426 0.22138713 0.27952694] [0.44527954 0.55472046 0.61286028] [0.44527954 0.89055907 0.61286028] [0.10944093 0.55472046 0.61286028] [0.1119462 0.8880538 0.94619361] [0.1119462 0.22389241 0.94619361] [0.77610759 0.8880538 0.94619361] [0.87600536 0.12399464 0.75243418] [0.87600536 0.75201073 0.75243418] [0.24798927 0.12399464 0.75243418] [0.54267203 0.45732797 0.08576752] [0.54267203 0.08534406 0.08576752] [0.91465594 0.45732797 0.08576752] [0.2093387 0.7906613 0.41910085] [0.2093387 0.41867739 0.41910085] [0.58132261 0.7906613 0.41910085]] cellpar = Cell([[11.860022057939823, -1.0522169634110966e-16, 1.2667364226399612e-16], [-5.930011028969912, 10.271080391619565, -7.494972940890779e-18], [8.546981802421526e-16, 1.0602171315262984e-15, 7.394431076389839]]) forces = [[ 1.05241894e-25 1.30548142e-25 9.10501450e-10] [ 1.05241894e-25 1.30548142e-25 9.10501450e-10] [ 1.05241894e-25 1.30548142e-25 9.10501450e-10] [-3.90368786e-09 2.25379524e-09 7.46864241e-09] [ 1.31287617e-24 -4.50759048e-09 7.46864241e-09] [ 3.90368786e-09 2.25379524e-09 7.46864241e-09] [-3.90368786e-09 2.25379524e-09 7.46864241e-09] [ 1.31287617e-24 -4.50759048e-09 7.46864241e-09] [ 3.90368786e-09 2.25379524e-09 7.46864241e-09] [-3.90368786e-09 2.25379524e-09 7.46864241e-09] [ 2.33961525e-24 -4.50759048e-09 7.46864241e-09] [ 3.90368786e-09 2.25379524e-09 7.46864241e-09] [-5.31357088e-10 3.06779158e-10 -1.58405420e-09] [-1.04239675e-25 -6.13558315e-10 -1.58405420e-09] [ 5.31357088e-10 3.06779158e-10 -1.58405420e-09] [-5.31357088e-10 3.06779158e-10 -1.58405420e-09] [-1.30993655e-25 -6.13558315e-10 -1.58405420e-09] [ 5.31357088e-10 3.06779158e-10 -1.58405420e-09] [-5.31357088e-10 3.06779158e-10 -1.58405420e-09] [-2.75960788e-26 -6.13558315e-10 -1.58405420e-09] [ 5.31357088e-10 3.06779158e-10 -1.58405420e-09] [ 6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [-1.06342025e-24 7.36150903e-10 -8.11743143e-09] [-6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [ 6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [-1.14006385e-24 7.36150903e-10 -8.11743143e-09] [-6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [ 6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [-8.58434273e-25 7.36150903e-10 -8.11743143e-09] [-6.37525383e-10 -3.68075452e-10 -8.11743143e-09] [-3.13190296e-09 2.67409664e-09 2.27645526e-09] [-7.49884147e-10 -4.04935584e-09 2.27645526e-09] [ 3.88178710e-09 1.37525920e-09 2.27645526e-09] [-3.88178710e-09 1.37525920e-09 2.27645526e-09] [ 3.13190296e-09 2.67409664e-09 2.27645526e-09] [ 7.49884147e-10 -4.04935584e-09 2.27645526e-09] [-3.13190296e-09 2.67409664e-09 2.27645526e-09] [-7.49884147e-10 -4.04935584e-09 2.27645526e-09] [ 3.88178710e-09 1.37525920e-09 2.27645526e-09] [-3.88178710e-09 1.37525920e-09 2.27645526e-09] [ 3.13190296e-09 2.67409664e-09 2.27645526e-09] [ 7.49884147e-10 -4.04935584e-09 2.27645526e-09] [-3.13190296e-09 2.67409664e-09 2.27645526e-09] [-7.49884147e-10 -4.04935584e-09 2.27645526e-09] [ 3.88178710e-09 1.37525920e-09 2.27645526e-09] [-3.88178710e-09 1.37525920e-09 2.27645526e-09] [ 3.13190296e-09 2.67409664e-09 2.27645526e-09] [ 7.49884147e-10 -4.04935584e-09 2.27645526e-09] [ 3.27776907e-25 4.06593462e-25 2.83576566e-09] [ 3.27776907e-25 4.06593462e-25 2.83576566e-09] [ 3.27776907e-25 4.06593462e-25 2.83576566e-09] [ 2.17699011e-09 -1.25688583e-09 2.39112015e-10] [-1.49324279e-25 2.51377165e-09 2.39112015e-10] [-2.17699011e-09 -1.25688583e-09 2.39112015e-10] [ 2.17699011e-09 -1.25688583e-09 2.39112015e-10] [-5.62914586e-25 2.51377165e-09 2.39112015e-10] [-2.17699011e-09 -1.25688583e-09 2.39112015e-10] [ 2.17699011e-09 -1.25688583e-09 2.39112015e-10] [-1.49324279e-25 2.51377165e-09 2.39112015e-10] [-2.17699011e-09 -1.25688583e-09 2.39112015e-10] [-1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-1.32891863e-25 -1.68939987e-09 -3.26227409e-09] [ 1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-2.86179055e-25 -1.68939987e-09 -3.26227409e-09] [ 1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-7.93839018e-26 -1.68939987e-09 -3.26227409e-09] [ 1.46306321e-09 8.44699937e-10 -3.26227409e-09] [-4.48033133e-10 2.58672050e-10 -5.45655908e-10] [-3.08178043e-26 -5.17344100e-10 -5.45655908e-10] [ 4.48033133e-10 2.58672050e-10 -5.45655908e-10] [-4.48033133e-10 2.58672050e-10 -5.45655908e-10] [-3.08178043e-26 -5.17344100e-10 -5.45655908e-10] [ 4.48033133e-10 2.58672050e-10 -5.45655908e-10] [-4.48033133e-10 2.58672050e-10 -5.45655908e-10] [-3.08178043e-26 -5.17344100e-10 -5.45655908e-10] [ 4.48033133e-10 2.58672050e-10 -5.45655908e-10]] stress = [-6.45637171e-11 -6.45637171e-11 1.12466803e-10 2.77370282e-26 1.28749066e-26 1.82384873e-26] energy per atom = -16.719900186822812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0