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 11:30:54 -942.154145 15.769472 BFGS: 1 11:30:54 -946.402018 15.866036 BFGS: 2 11:30:54 -950.243322 15.938247 BFGS: 3 11:30:55 -953.967097 16.001793 BFGS: 4 11:30:55 -957.657200 16.056076 BFGS: 5 11:30:55 -961.337353 16.102667 BFGS: 6 11:30:55 -965.006703 16.144425 BFGS: 7 11:30:55 -968.652648 16.176912 BFGS: 8 11:30:55 -972.258641 16.203543 BFGS: 9 11:30:55 -975.805920 16.222735 BFGS: 10 11:30:56 -979.278577 16.232398 BFGS: 11 11:30:56 -982.666916 16.237755 BFGS: 12 11:30:56 -985.967536 16.236324 BFGS: 13 11:30:56 -989.181818 16.230628 BFGS: 14 11:30:56 -992.315794 16.219577 BFGS: 15 11:30:56 -995.376625 16.206445 BFGS: 16 11:30:57 -998.371975 16.191401 BFGS: 17 11:30:57 -1001.308698 16.173790 BFGS: 18 11:30:57 -1004.193103 16.155952 BFGS: 19 11:30:57 -1007.030194 16.137584 BFGS: 20 11:30:57 -1009.823423 16.118001 BFGS: 21 11:30:58 -1012.575582 16.097505 BFGS: 22 11:30:58 -1015.288648 16.076945 BFGS: 23 11:30:58 -1017.964451 16.060381 BFGS: 24 11:30:58 -1020.604783 16.040066 BFGS: 25 11:30:59 -1023.210879 16.021539 BFGS: 26 11:30:59 -1025.783776 16.003237 BFGS: 27 11:30:59 -1028.325387 15.984285 BFGS: 28 11:30:59 -1030.837156 15.967162 BFGS: 29 11:30:59 -1033.320768 15.952581 BFGS: 30 11:30:59 -1035.778397 15.936049 BFGS: 31 11:30:59 -1038.210883 15.919799 BFGS: 32 11:30:59 -1040.621276 15.904244 BFGS: 33 11:30:59 -1043.009739 15.888839 BFGS: 34 11:30:59 -1045.377075 15.875011 BFGS: 35 11:31:00 -1047.725080 15.860484 BFGS: 36 11:31:00 -1050.054436 15.846338 BFGS: 37 11:31:00 -1052.366372 15.832565 BFGS: 38 11:31:00 -1054.662283 15.820593 BFGS: 39 11:31:00 -1056.943242 15.808875 BFGS: 40 11:31:00 -1059.210588 15.796029 BFGS: 41 11:31:00 -1061.465338 15.783405 BFGS: 42 11:31:00 -1063.708783 15.771433 BFGS: 43 11:31:00 -1065.942147 15.759315 BFGS: 44 11:31:00 -1068.167520 15.748594 BFGS: 45 11:31:00 -1070.386150 15.737778 BFGS: 46 11:31:01 -1072.597539 15.730211 BFGS: 47 11:31:01 -1074.802222 15.719314 BFGS: 48 11:31:01 -1077.001733 15.706686 BFGS: 49 11:31:01 -1079.196585 15.693749 BFGS: 50 11:31:02 -1081.387328 15.680430 BFGS: 51 11:31:02 -1083.574457 15.666950 BFGS: 52 11:31:02 -1085.758942 15.654510 BFGS: 53 11:31:02 -1087.940285 15.639617 BFGS: 54 11:31:03 -1090.119185 15.625312 BFGS: 55 11:31:03 -1092.296618 15.609190 BFGS: 56 11:31:03 -1094.471751 15.593753 BFGS: 57 11:31:03 -1096.644520 15.576090 BFGS: 58 11:31:03 -1098.815301 15.559564 BFGS: 59 11:31:04 -1100.984495 15.543045 BFGS: 60 11:31:04 -1103.151283 15.522813 BFGS: 61 11:31:04 -1105.316030 15.503081 BFGS: 62 11:31:04 -1107.478862 15.482571 BFGS: 63 11:31:05 -1109.640168 15.460444 BFGS: 64 11:31:05 -1111.799589 15.442045 BFGS: 65 11:31:05 -1113.956598 15.420190 BFGS: 66 11:31:05 -1116.110902 15.394999 BFGS: 67 11:31:05 -1118.262711 15.369157 BFGS: 68 11:31:06 -1120.411818 15.343294 BFGS: 69 11:31:06 -1122.558171 15.314587 BFGS: 70 11:31:06 -1124.702107 15.285867 BFGS: 71 11:31:06 -1126.843513 15.256582 BFGS: 72 11:31:06 -1128.982166 15.225647 BFGS: 73 11:31:06 -1131.118398 15.192623 BFGS: 74 11:31:07 -1133.251525 15.158316 BFGS: 75 11:31:07 -1135.381186 15.121597 BFGS: 76 11:31:07 -1137.507763 15.087106 BFGS: 77 11:31:07 -1139.630549 15.047916 BFGS: 78 11:31:07 -1141.750047 15.009804 BFGS: 79 11:31:07 -1143.866007 14.968138 BFGS: 80 11:31:08 -1145.978580 14.925836 BFGS: 81 11:31:08 -1148.088868 14.881637 BFGS: 82 11:31:08 -1150.195447 14.836265 BFGS: 83 11:31:08 -1152.298620 14.790688 BFGS: 84 11:31:08 -1154.399097 14.742549 BFGS: 85 11:31:08 -1156.495577 14.694103 BFGS: 86 11:31:08 -1158.587776 14.643164 BFGS: 87 11:31:08 -1160.676270 14.592328 BFGS: 88 11:31:09 -1162.761354 14.538560 BFGS: 89 11:31:09 -1164.842372 14.484621 BFGS: 90 11:31:09 -1166.918919 14.429481 BFGS: 91 11:31:09 -1168.990748 14.373287 BFGS: 92 11:31:09 -1171.058752 14.313739 BFGS: 93 11:31:10 -1173.122432 14.252585 BFGS: 94 11:31:10 -1175.181822 14.192080 BFGS: 95 11:31:10 -1177.236249 14.127084 BFGS: 96 11:31:10 -1179.285647 14.061508 BFGS: 97 11:31:10 -1181.329858 13.995691 BFGS: 98 11:31:10 -1183.369618 13.926889 BFGS: 99 11:31:10 -1185.402624 13.854984 BFGS: 100 11:31:10 -1187.429726 13.783061 BFGS: 101 11:31:11 -1189.449273 13.706853 BFGS: 102 11:31:11 -1191.462391 13.633219 BFGS: 103 11:31:11 -1193.467732 13.553425 BFGS: 104 11:31:11 -1195.465776 13.475327 BFGS: 105 11:31:11 -1197.454667 13.391922 BFGS: 106 11:31:11 -1199.434855 13.308163 BFGS: 107 11:31:11 -1201.405189 13.221007 BFGS: 108 11:31:11 -1203.365694 13.133647 BFGS: 109 11:31:11 -1205.315734 13.043757 BFGS: 110 11:31:12 -1207.255399 12.952515 BFGS: 111 11:31:12 -1209.183787 12.859585 BFGS: 112 11:31:12 -1211.099466 12.763557 BFGS: 113 11:31:12 -1213.001851 12.664072 BFGS: 114 11:31:12 -1214.890791 12.564088 BFGS: 115 11:31:12 -1216.764726 12.462175 BFGS: 116 11:31:12 -1218.623496 12.357700 BFGS: 117 11:31:12 -1220.466381 12.248997 BFGS: 118 11:31:13 -1222.292285 12.138296 BFGS: 119 11:31:13 -1224.100350 12.024878 BFGS: 120 11:31:13 -1225.890158 11.910028 BFGS: 121 11:31:13 -1227.661852 11.795008 BFGS: 122 11:31:13 -1229.413725 11.674811 BFGS: 123 11:31:13 -1231.144618 11.552821 BFGS: 124 11:31:13 -1232.853995 11.427691 BFGS: 125 11:31:13 -1234.541183 11.301272 BFGS: 126 11:31:13 -1236.205345 11.171292 BFGS: 127 11:31:13 -1237.846107 11.039479 BFGS: 128 11:31:14 -1239.462422 10.906941 BFGS: 129 11:31:14 -1241.054314 10.770467 BFGS: 130 11:31:14 -1242.620932 10.630958 BFGS: 131 11:31:14 -1244.161583 10.490622 BFGS: 132 11:31:14 -1245.675761 10.347907 BFGS: 133 11:31:14 -1247.163726 10.203038 BFGS: 134 11:31:14 -1248.624323 10.055187 BFGS: 135 11:31:14 -1250.057848 9.903716 BFGS: 136 11:31:14 -1251.463996 9.753548 BFGS: 137 11:31:14 -1252.842567 9.599524 BFGS: 138 11:31:14 -1254.194001 9.444225 BFGS: 139 11:31:14 -1255.518149 9.285973 BFGS: 140 11:31:14 -1256.815229 9.127835 BFGS: 141 11:31:14 -1258.085972 8.966309 BFGS: 142 11:31:15 -1259.330066 8.802872 BFGS: 143 11:31:15 -1260.548413 8.634400 BFGS: 144 11:31:15 -1261.741151 8.468063 BFGS: 145 11:31:15 -1262.909477 8.296712 BFGS: 146 11:31:15 -1264.053501 8.127500 BFGS: 147 11:31:15 -1265.174716 7.952966 BFGS: 148 11:31:15 -1266.274002 7.793654 BFGS: 149 11:31:15 -1267.353186 7.620053 BFGS: 150 11:31:15 -1268.412138 7.445401 BFGS: 151 11:31:15 -1269.452485 7.268907 BFGS: 152 11:31:15 -1270.474379 7.092013 BFGS: 153 11:31:15 -1271.479374 6.913176 BFGS: 154 11:31:15 -1272.467969 6.737483 BFGS: 155 11:31:16 -1273.441971 6.561458 BFGS: 156 11:31:16 -1274.401081 6.382658 BFGS: 157 11:31:16 -1275.347071 6.202837 BFGS: 158 11:31:16 -1276.279083 6.021616 BFGS: 159 11:31:16 -1277.199065 5.843090 BFGS: 160 11:31:16 -1278.105976 5.661445 BFGS: 161 11:31:16 -1279.001340 5.482703 BFGS: 162 11:31:16 -1279.883722 5.302188 BFGS: 163 11:31:16 -1280.754465 5.122026 BFGS: 164 11:31:16 -1281.611838 4.939415 BFGS: 165 11:31:16 -1282.456837 4.761076 BFGS: 166 11:31:16 -1283.288205 4.577838 BFGS: 167 11:31:16 -1284.106631 4.398435 BFGS: 168 11:31:16 -1284.911595 4.596291 BFGS: 169 11:31:16 -1285.701935 4.805284 BFGS: 170 11:31:17 -1286.477710 4.995123 BFGS: 171 11:31:17 -1287.238225 5.190869 BFGS: 172 11:31:17 -1287.983338 5.362387 BFGS: 173 11:31:17 -1288.712046 5.534282 BFGS: 174 11:31:17 -1289.424827 5.680401 BFGS: 175 11:31:17 -1290.120576 5.822849 BFGS: 176 11:31:17 -1290.800025 5.934800 BFGS: 177 11:31:17 -1291.462169 6.043039 BFGS: 178 11:31:17 -1292.107687 6.116837 BFGS: 179 11:31:17 -1292.736730 6.186996 BFGS: 180 11:31:17 -1293.349673 6.221807 BFGS: 181 11:31:17 -1293.947461 6.249321 BFGS: 182 11:31:17 -1294.530712 6.239626 BFGS: 183 11:31:17 -1295.100602 6.225424 BFGS: 184 11:31:18 -1295.657629 6.172090 BFGS: 185 11:31:18 -1296.203306 6.113624 BFGS: 186 11:31:18 -1296.737821 6.015620 BFGS: 187 11:31:18 -1297.262563 5.913722 BFGS: 188 11:31:18 -1297.777860 5.772209 BFGS: 189 11:31:18 -1298.284972 5.617436 BFGS: 190 11:31:18 -1298.784682 5.455669 BFGS: 191 11:31:18 -1299.278258 5.306876 BFGS: 192 11:31:18 -1299.765819 5.103208 BFGS: 193 11:31:18 -1300.247776 4.880354 BFGS: 194 11:31:19 -1300.724308 4.580154 BFGS: 195 11:31:19 -1301.193446 4.259553 BFGS: 196 11:31:19 -1301.655054 3.807351 BFGS: 197 11:31:19 -1302.106820 3.333034 BFGS: 198 11:31:19 -1302.544658 2.629100 BFGS: 199 11:31:19 -1302.942590 2.355523 BFGS: 200 11:31:19 -1303.114832 2.293340 BFGS: 201 11:31:19 -1303.339956 2.045368 BFGS: 202 11:31:19 -1303.505269 1.791877 BFGS: 203 11:31:20 -1303.647937 1.528594 BFGS: 204 11:31:20 -1303.772335 1.269355 BFGS: 205 11:31:20 -1303.879307 1.006908 BFGS: 206 11:31:20 -1303.970021 0.746233 BFGS: 207 11:31:20 -1304.043718 0.513358 BFGS: 208 11:31:20 -1304.099682 0.410354 BFGS: 209 11:31:20 -1304.133824 0.273067 BFGS: 210 11:31:20 -1304.142849 0.139915 BFGS: 211 11:31:20 -1304.148682 0.098698 BFGS: 212 11:31:20 -1304.150804 0.102602 BFGS: 213 11:31:21 -1304.151054 0.095407 BFGS: 214 11:31:21 -1304.151180 0.088941 BFGS: 215 11:31:21 -1304.151500 0.066723 BFGS: 216 11:31:21 -1304.151786 0.041978 BFGS: 217 11:31:21 -1304.151990 0.022627 BFGS: 218 11:31:21 -1304.152118 0.015723 BFGS: 219 11:31:21 -1304.152183 0.006778 BFGS: 220 11:31:21 -1304.152209 0.002753 BFGS: 221 11:31:21 -1304.152212 0.002138 BFGS: 222 11:31:21 -1304.152213 0.002015 BFGS: 223 11:31:22 -1304.152213 0.001922 BFGS: 224 11:31:22 -1304.152213 0.001743 BFGS: 225 11:31:22 -1304.152213 0.001641 BFGS: 226 11:31:22 -1304.152213 0.001632 BFGS: 227 11:31:22 -1304.152214 0.001339 BFGS: 228 11:31:22 -1304.152214 0.001003 BFGS: 229 11:31:22 -1304.152215 0.000458 BFGS: 230 11:31:22 -1304.152215 0.000113 BFGS: 231 11:31:23 -1304.152215 0.000017 BFGS: 232 11:31:23 -1304.152215 0.000006 BFGS: 233 11:31:23 -1304.152215 0.000001 BFGS: 234 11:31:23 -1304.152215 0.000000 BFGS: 235 11:31:23 -1304.152215 0.000000 BFGS: 236 11:31:23 -1304.152215 0.000000 BFGS: 237 11:31:23 -1304.152215 0.000000 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