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 15:59:01 -942.154145 15.769472 BFGS: 1 15:59:01 -946.402018 15.866036 BFGS: 2 15:59:01 -950.243322 15.938247 BFGS: 3 15:59:01 -953.967097 16.001793 BFGS: 4 15:59:01 -957.657200 16.056076 BFGS: 5 15:59:02 -961.337353 16.102667 BFGS: 6 15:59:02 -965.006703 16.144425 BFGS: 7 15:59:02 -968.652648 16.176912 BFGS: 8 15:59:02 -972.258641 16.203543 BFGS: 9 15:59:02 -975.805920 16.222735 BFGS: 10 15:59:02 -979.278577 16.232398 BFGS: 11 15:59:02 -982.666916 16.237755 BFGS: 12 15:59:02 -985.967536 16.236324 BFGS: 13 15:59:02 -989.181818 16.230628 BFGS: 14 15:59:02 -992.315794 16.219577 BFGS: 15 15:59:02 -995.376625 16.206445 BFGS: 16 15:59:02 -998.371975 16.191401 BFGS: 17 15:59:02 -1001.308698 16.173790 BFGS: 18 15:59:02 -1004.193103 16.155952 BFGS: 19 15:59:03 -1007.030194 16.137584 BFGS: 20 15:59:03 -1009.823423 16.118001 BFGS: 21 15:59:03 -1012.575582 16.097505 BFGS: 22 15:59:03 -1015.288648 16.076945 BFGS: 23 15:59:03 -1017.964451 16.060381 BFGS: 24 15:59:03 -1020.604783 16.040066 BFGS: 25 15:59:03 -1023.210879 16.021539 BFGS: 26 15:59:04 -1025.783776 16.003237 BFGS: 27 15:59:04 -1028.325387 15.984285 BFGS: 28 15:59:04 -1030.837156 15.967162 BFGS: 29 15:59:04 -1033.320768 15.952581 BFGS: 30 15:59:04 -1035.778397 15.936049 BFGS: 31 15:59:04 -1038.210883 15.919799 BFGS: 32 15:59:04 -1040.621276 15.904244 BFGS: 33 15:59:05 -1043.009739 15.888839 BFGS: 34 15:59:05 -1045.377075 15.875011 BFGS: 35 15:59:05 -1047.725080 15.860484 BFGS: 36 15:59:05 -1050.054436 15.846338 BFGS: 37 15:59:05 -1052.366372 15.832565 BFGS: 38 15:59:06 -1054.662283 15.820593 BFGS: 39 15:59:06 -1056.943242 15.808875 BFGS: 40 15:59:06 -1059.210588 15.796029 BFGS: 41 15:59:07 -1061.465338 15.783405 BFGS: 42 15:59:07 -1063.708783 15.771433 BFGS: 43 15:59:07 -1065.942147 15.759315 BFGS: 44 15:59:07 -1068.167520 15.748594 BFGS: 45 15:59:08 -1070.386150 15.737778 BFGS: 46 15:59:08 -1072.597539 15.730211 BFGS: 47 15:59:08 -1074.802222 15.719314 BFGS: 48 15:59:09 -1077.001733 15.706686 BFGS: 49 15:59:09 -1079.196585 15.693749 BFGS: 50 15:59:09 -1081.387328 15.680430 BFGS: 51 15:59:09 -1083.574457 15.666950 BFGS: 52 15:59:10 -1085.758942 15.654510 BFGS: 53 15:59:10 -1087.940285 15.639617 BFGS: 54 15:59:10 -1090.119185 15.625312 BFGS: 55 15:59:11 -1092.296618 15.609190 BFGS: 56 15:59:11 -1094.471751 15.593753 BFGS: 57 15:59:12 -1096.644520 15.576090 BFGS: 58 15:59:12 -1098.815301 15.559564 BFGS: 59 15:59:12 -1100.984495 15.543045 BFGS: 60 15:59:13 -1103.151283 15.522813 BFGS: 61 15:59:13 -1105.316030 15.503081 BFGS: 62 15:59:13 -1107.478862 15.482571 BFGS: 63 15:59:13 -1109.640168 15.460444 BFGS: 64 15:59:13 -1111.799589 15.442045 BFGS: 65 15:59:13 -1113.956598 15.420190 BFGS: 66 15:59:14 -1116.110902 15.394999 BFGS: 67 15:59:14 -1118.262711 15.369157 BFGS: 68 15:59:14 -1120.411818 15.343294 BFGS: 69 15:59:14 -1122.558171 15.314587 BFGS: 70 15:59:15 -1124.702107 15.285867 BFGS: 71 15:59:15 -1126.843513 15.256582 BFGS: 72 15:59:15 -1128.982166 15.225647 BFGS: 73 15:59:16 -1131.118398 15.192623 BFGS: 74 15:59:16 -1133.251525 15.158316 BFGS: 75 15:59:16 -1135.381186 15.121597 BFGS: 76 15:59:16 -1137.507763 15.087106 BFGS: 77 15:59:16 -1139.630549 15.047916 BFGS: 78 15:59:17 -1141.750047 15.009804 BFGS: 79 15:59:17 -1143.866007 14.968138 BFGS: 80 15:59:17 -1145.978580 14.925836 BFGS: 81 15:59:18 -1148.088868 14.881637 BFGS: 82 15:59:19 -1150.195447 14.836265 BFGS: 83 15:59:19 -1152.298620 14.790688 BFGS: 84 15:59:19 -1154.399097 14.742549 BFGS: 85 15:59:20 -1156.495577 14.694103 BFGS: 86 15:59:20 -1158.587776 14.643164 BFGS: 87 15:59:21 -1160.676270 14.592328 BFGS: 88 15:59:21 -1162.761354 14.538560 BFGS: 89 15:59:21 -1164.842372 14.484621 BFGS: 90 15:59:22 -1166.918919 14.429481 BFGS: 91 15:59:23 -1168.990748 14.373287 BFGS: 92 15:59:23 -1171.058752 14.313739 BFGS: 93 15:59:24 -1173.122432 14.252585 BFGS: 94 15:59:24 -1175.181822 14.192080 BFGS: 95 15:59:25 -1177.236249 14.127084 BFGS: 96 15:59:25 -1179.285647 14.061508 BFGS: 97 15:59:25 -1181.329858 13.995691 BFGS: 98 15:59:25 -1183.369618 13.926889 BFGS: 99 15:59:25 -1185.402624 13.854984 BFGS: 100 15:59:26 -1187.429726 13.783061 BFGS: 101 15:59:26 -1189.449273 13.706853 BFGS: 102 15:59:26 -1191.462391 13.633219 BFGS: 103 15:59:26 -1193.467732 13.553425 BFGS: 104 15:59:26 -1195.465776 13.475327 BFGS: 105 15:59:26 -1197.454667 13.391922 BFGS: 106 15:59:26 -1199.434855 13.308163 BFGS: 107 15:59:27 -1201.405189 13.221007 BFGS: 108 15:59:27 -1203.365694 13.133647 BFGS: 109 15:59:27 -1205.315734 13.043757 BFGS: 110 15:59:27 -1207.255399 12.952515 BFGS: 111 15:59:28 -1209.183787 12.859585 BFGS: 112 15:59:28 -1211.099466 12.763557 BFGS: 113 15:59:29 -1213.001851 12.664072 BFGS: 114 15:59:29 -1214.890791 12.564088 BFGS: 115 15:59:29 -1216.764726 12.462175 BFGS: 116 15:59:30 -1218.623496 12.357700 BFGS: 117 15:59:30 -1220.466381 12.248997 BFGS: 118 15:59:31 -1222.292285 12.138296 BFGS: 119 15:59:31 -1224.100350 12.024878 BFGS: 120 15:59:32 -1225.890158 11.910028 BFGS: 121 15:59:32 -1227.661852 11.795008 BFGS: 122 15:59:32 -1229.413725 11.674811 BFGS: 123 15:59:33 -1231.144618 11.552821 BFGS: 124 15:59:33 -1232.853995 11.427691 BFGS: 125 15:59:34 -1234.541183 11.301272 BFGS: 126 15:59:34 -1236.205345 11.171292 BFGS: 127 15:59:34 -1237.846107 11.039479 BFGS: 128 15:59:34 -1239.462422 10.906941 BFGS: 129 15:59:34 -1241.054314 10.770467 BFGS: 130 15:59:35 -1242.620932 10.630958 BFGS: 131 15:59:35 -1244.161583 10.490622 BFGS: 132 15:59:35 -1245.675761 10.347907 BFGS: 133 15:59:35 -1247.163726 10.203038 BFGS: 134 15:59:35 -1248.624323 10.055187 BFGS: 135 15:59:36 -1250.057848 9.903716 BFGS: 136 15:59:36 -1251.463996 9.753548 BFGS: 137 15:59:36 -1252.842567 9.599524 BFGS: 138 15:59:36 -1254.194001 9.444225 BFGS: 139 15:59:37 -1255.518149 9.285973 BFGS: 140 15:59:37 -1256.815229 9.127835 BFGS: 141 15:59:37 -1258.085972 8.966309 BFGS: 142 15:59:38 -1259.330066 8.802872 BFGS: 143 15:59:38 -1260.548413 8.634400 BFGS: 144 15:59:38 -1261.741151 8.468063 BFGS: 145 15:59:39 -1262.909477 8.296712 BFGS: 146 15:59:39 -1264.053501 8.127500 BFGS: 147 15:59:40 -1265.174716 7.952966 BFGS: 148 15:59:40 -1266.274002 7.793654 BFGS: 149 15:59:40 -1267.353186 7.620053 BFGS: 150 15:59:40 -1268.412138 7.445401 BFGS: 151 15:59:41 -1269.452485 7.268907 BFGS: 152 15:59:41 -1270.474379 7.092013 BFGS: 153 15:59:41 -1271.479374 6.913176 BFGS: 154 15:59:41 -1272.467969 6.737483 BFGS: 155 15:59:42 -1273.441971 6.561458 BFGS: 156 15:59:42 -1274.401081 6.382658 BFGS: 157 15:59:42 -1275.347071 6.202837 BFGS: 158 15:59:43 -1276.279083 6.021616 BFGS: 159 15:59:43 -1277.199065 5.843090 BFGS: 160 15:59:43 -1278.105976 5.661445 BFGS: 161 15:59:43 -1279.001340 5.482703 BFGS: 162 15:59:43 -1279.883722 5.302188 BFGS: 163 15:59:44 -1280.754465 5.122026 BFGS: 164 15:59:44 -1281.611838 4.939415 BFGS: 165 15:59:44 -1282.456837 4.761076 BFGS: 166 15:59:44 -1283.288205 4.577838 BFGS: 167 15:59:44 -1284.106631 4.398435 BFGS: 168 15:59:44 -1284.911595 4.596291 BFGS: 169 15:59:44 -1285.701935 4.805284 BFGS: 170 15:59:45 -1286.477710 4.995123 BFGS: 171 15:59:45 -1287.238225 5.190869 BFGS: 172 15:59:45 -1287.983338 5.362387 BFGS: 173 15:59:45 -1288.712046 5.534282 BFGS: 174 15:59:45 -1289.424827 5.680401 BFGS: 175 15:59:46 -1290.120576 5.822849 BFGS: 176 15:59:47 -1290.800025 5.934800 BFGS: 177 15:59:47 -1291.462169 6.043039 BFGS: 178 15:59:48 -1292.107687 6.116837 BFGS: 179 15:59:48 -1292.736730 6.186996 BFGS: 180 15:59:49 -1293.349673 6.221807 BFGS: 181 15:59:50 -1293.947461 6.249321 BFGS: 182 15:59:50 -1294.530712 6.239626 BFGS: 183 15:59:51 -1295.100602 6.225424 BFGS: 184 15:59:51 -1295.657629 6.172090 BFGS: 185 15:59:52 -1296.203306 6.113624 BFGS: 186 15:59:52 -1296.737821 6.015620 BFGS: 187 15:59:53 -1297.262563 5.913722 BFGS: 188 15:59:53 -1297.777860 5.772209 BFGS: 189 15:59:53 -1298.284972 5.617436 BFGS: 190 15:59:54 -1298.784682 5.455669 BFGS: 191 15:59:54 -1299.278258 5.306876 BFGS: 192 15:59:54 -1299.765819 5.103208 BFGS: 193 15:59:55 -1300.247776 4.880354 BFGS: 194 15:59:55 -1300.724308 4.580154 BFGS: 195 15:59:55 -1301.193446 4.259553 BFGS: 196 15:59:56 -1301.655054 3.807351 BFGS: 197 15:59:56 -1302.106820 3.333034 BFGS: 198 15:59:57 -1302.544658 2.629100 BFGS: 199 15:59:57 -1302.942590 2.355523 BFGS: 200 15:59:57 -1303.114832 2.293340 BFGS: 201 15:59:57 -1303.339956 2.045368 BFGS: 202 15:59:58 -1303.505269 1.791877 BFGS: 203 15:59:58 -1303.647937 1.528594 BFGS: 204 15:59:58 -1303.772335 1.269355 BFGS: 205 15:59:59 -1303.879307 1.006908 BFGS: 206 15:59:59 -1303.970021 0.746233 BFGS: 207 15:59:59 -1304.043718 0.513358 BFGS: 208 15:59:59 -1304.099682 0.410354 BFGS: 209 16:00:00 -1304.133824 0.273067 BFGS: 210 16:00:00 -1304.142849 0.139915 BFGS: 211 16:00:00 -1304.148682 0.098698 BFGS: 212 16:00:00 -1304.150804 0.102602 BFGS: 213 16:00:01 -1304.151054 0.095407 BFGS: 214 16:00:01 -1304.151180 0.088941 BFGS: 215 16:00:01 -1304.151500 0.066723 BFGS: 216 16:00:02 -1304.151786 0.041978 BFGS: 217 16:00:02 -1304.151990 0.022627 BFGS: 218 16:00:02 -1304.152118 0.015723 BFGS: 219 16:00:03 -1304.152183 0.006778 BFGS: 220 16:00:03 -1304.152209 0.002753 BFGS: 221 16:00:04 -1304.152212 0.002138 BFGS: 222 16:00:04 -1304.152213 0.002015 BFGS: 223 16:00:05 -1304.152213 0.001922 BFGS: 224 16:00:05 -1304.152213 0.001743 BFGS: 225 16:00:06 -1304.152213 0.001641 BFGS: 226 16:00:06 -1304.152213 0.001632 BFGS: 227 16:00:06 -1304.152214 0.001339 BFGS: 228 16:00:06 -1304.152214 0.001003 BFGS: 229 16:00:07 -1304.152215 0.000458 BFGS: 230 16:00:07 -1304.152215 0.000113 BFGS: 231 16:00:07 -1304.152215 0.000017 BFGS: 232 16:00:08 -1304.152215 0.000006 BFGS: 233 16:00:08 -1304.152215 0.000001 BFGS: 234 16:00:08 -1304.152215 0.000000 BFGS: 235 16:00:08 -1304.152215 0.000000 BFGS: 236 16:00:09 -1304.152215 0.000000 BFGS: 237 16:00:09 -1304.152215 0.000000 Minimization converged after 237 steps. Maximum force component: 8.117330313582274e-09 eV/Angstrom Maximum stress component: 1.1246455564775208e-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 = [[1.56408166e-32 0.00000000e+00 4.56241526e-01] [6.66666667e-01 3.33333333e-01 7.89574860e-01] [3.33333333e-01 6.66666667e-01 1.22908193e-01] [7.62828664e-01 2.37171336e-01 6.15073994e-01] [7.62828664e-01 5.25657329e-01 6.15073994e-01] [4.74342671e-01 2.37171336e-01 6.15073994e-01] [4.29495331e-01 5.70504669e-01 9.48407328e-01] [4.29495331e-01 8.58990662e-01 9.48407328e-01] [1.41009338e-01 5.70504669e-01 9.48407328e-01] [9.61619978e-02 9.03838002e-01 2.81740661e-01] [9.61619978e-02 1.92323996e-01 2.81740661e-01] [8.07676004e-01 9.03838002e-01 2.81740661e-01] [7.69468753e-01 2.30531247e-01 9.35180801e-01] [7.69468753e-01 5.38937505e-01 9.35180801e-01] [4.61062495e-01 2.30531247e-01 9.35180801e-01] [4.36135419e-01 5.63864581e-01 2.68514134e-01] [4.36135419e-01 8.72270839e-01 2.68514134e-01] [1.27729161e-01 5.63864581e-01 2.68514134e-01] [1.02802086e-01 8.97197914e-01 6.01847468e-01] [1.02802086e-01 2.05604172e-01 6.01847468e-01] [7.94395828e-01 8.97197914e-01 6.01847468e-01] [8.87707733e-01 1.12292267e-01 4.24586197e-01] [8.87707733e-01 7.75415467e-01 4.24586197e-01] [2.24584533e-01 1.12292267e-01 4.24586197e-01] [5.54374400e-01 4.45625600e-01 7.57919530e-01] [5.54374400e-01 1.08748800e-01 7.57919530e-01] [8.91251200e-01 4.45625600e-01 7.57919530e-01] [2.21041067e-01 7.78958933e-01 9.12528635e-02] [2.21041067e-01 4.42082133e-01 9.12528635e-02] [5.57917867e-01 7.78958933e-01 9.12528635e-02] [6.80341789e-01 6.68392361e-01 5.60968722e-01] [3.31607639e-01 1.19494280e-02 5.60968722e-01] [9.88050572e-01 3.19658211e-01 5.60968722e-01] [3.31607639e-01 3.19658211e-01 5.60968722e-01] [9.88050572e-01 6.68392361e-01 5.60968722e-01] [6.80341789e-01 1.19494280e-02 5.60968722e-01] [3.47008456e-01 1.72569419e-03 8.94302056e-01] [9.98274306e-01 3.45282761e-01 8.94302056e-01] [6.54717239e-01 6.52991544e-01 8.94302056e-01] [9.98274306e-01 6.52991544e-01 8.94302056e-01] [6.54717239e-01 1.72569419e-03 8.94302056e-01] [3.47008456e-01 3.45282761e-01 8.94302056e-01] [1.36751222e-02 3.35059028e-01 2.27635389e-01] [6.64940972e-01 6.78616095e-01 2.27635389e-01] [3.21383905e-01 9.86324878e-01 2.27635389e-01] [6.64940972e-01 9.86324878e-01 2.27635389e-01] [3.21383905e-01 3.35059028e-01 2.27635389e-01] [1.36751222e-02 6.78616095e-01 2.27635389e-01] [1.00000000e+00 1.00000000e+00 7.93469087e-01] [6.66666667e-01 3.33333333e-01 1.26802420e-01] [3.33333333e-01 6.66666667e-01 4.60135753e-01] [8.85902638e-01 1.14097362e-01 9.40235605e-02] [8.85902638e-01 7.71805276e-01 9.40235605e-02] [2.28194724e-01 1.14097362e-01 9.40235605e-02] [5.52569305e-01 4.47430695e-01 4.27356894e-01] [5.52569305e-01 1.05138609e-01 4.27356894e-01] [8.94861391e-01 4.47430695e-01 4.27356894e-01] [2.19235971e-01 7.80764029e-01 7.60690227e-01] [2.19235971e-01 4.38471943e-01 7.60690227e-01] [5.61528057e-01 7.80764029e-01 7.60690227e-01] [7.78612870e-01 2.21387130e-01 2.79526944e-01] [7.78612870e-01 5.57225740e-01 2.79526944e-01] [4.42774260e-01 2.21387130e-01 2.79526944e-01] [4.45279537e-01 5.54720463e-01 6.12860277e-01] [4.45279537e-01 8.90559073e-01 6.12860277e-01] [1.09440927e-01 5.54720463e-01 6.12860277e-01] [1.11946203e-01 8.88053797e-01 9.46193611e-01] [1.11946203e-01 2.23892407e-01 9.46193611e-01] [7.76107593e-01 8.88053797e-01 9.46193611e-01] [8.76005364e-01 1.23994636e-01 7.52434184e-01] [8.76005364e-01 7.52010728e-01 7.52434184e-01] [2.47989272e-01 1.23994636e-01 7.52434184e-01] [5.42672031e-01 4.57327969e-01 8.57675176e-02] [5.42672031e-01 8.53440611e-02 8.57675176e-02] [9.14655939e-01 4.57327969e-01 8.57675176e-02] [2.09338697e-01 7.90661303e-01 4.19100851e-01] [2.09338697e-01 4.18677394e-01 4.19100851e-01] [5.81322606e-01 7.90661303e-01 4.19100851e-01]] cellpar = Cell([[11.860022057939814, -8.808520148507687e-17, 1.2667364226399767e-16], [-5.930011028969908, 10.271080391619568, -7.494972940889985e-18], [8.546981802421524e-16, 1.0602171315263011e-15, 7.394431076389839]]) forces = [[ 1.05233065e-25 1.30569647e-25 9.10550976e-10] [ 1.05247619e-25 1.30555243e-25 9.10550976e-10] [ 1.05247619e-25 1.30555243e-25 9.10550976e-10] [-3.90371547e-09 2.25381118e-09 7.46863377e-09] [ 1.24437401e-24 -4.50762235e-09 7.46863377e-09] [ 3.90371547e-09 2.25381118e-09 7.46863377e-09] [-3.90371547e-09 2.25381118e-09 7.46863377e-09] [ 1.24437401e-24 -4.50762235e-09 7.46863377e-09] [ 3.90371547e-09 2.25381118e-09 7.46863377e-09] [-3.90371547e-09 2.25381118e-09 7.46863377e-09] [ 1.55094839e-24 -4.50762235e-09 7.46863377e-09] [ 3.90371547e-09 2.25381118e-09 7.46863377e-09] [-5.31331560e-10 3.06764419e-10 -1.58410412e-09] [-3.74155954e-26 -6.13528838e-10 -1.58410412e-09] [ 5.31331560e-10 3.06764419e-10 -1.58410412e-09] [-5.31331560e-10 3.06764419e-10 -1.58410412e-09] [-1.92511960e-25 -6.13528838e-10 -1.58410412e-09] [ 5.31331560e-10 3.06764419e-10 -1.58410412e-09] [-5.31331560e-10 3.06764419e-10 -1.58410412e-09] [-1.14059192e-25 -6.13528838e-10 -1.58410412e-09] [ 5.31331560e-10 3.06764419e-10 -1.58410412e-09] [ 6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [-1.01516244e-24 7.36161589e-10 -8.11733031e-09] [-6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [ 6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [-1.01516244e-24 7.36161589e-10 -8.11733031e-09] [-6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [ 6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [-1.01516244e-24 7.36161589e-10 -8.11733031e-09] [-6.37534637e-10 -3.68080795e-10 -8.11733031e-09] [-3.13191544e-09 2.67419413e-09 2.27643742e-09] [-7.49962327e-10 -4.04941540e-09 2.27643742e-09] [ 3.88187777e-09 1.37522127e-09 2.27643742e-09] [-3.88187777e-09 1.37522127e-09 2.27643742e-09] [ 3.13191544e-09 2.67419413e-09 2.27643742e-09] [ 7.49962327e-10 -4.04941540e-09 2.27643742e-09] [-3.13191544e-09 2.67419413e-09 2.27643742e-09] [-7.49962327e-10 -4.04941540e-09 2.27643742e-09] [ 3.88187777e-09 1.37522127e-09 2.27643742e-09] [-3.88187777e-09 1.37522127e-09 2.27643742e-09] [ 3.13191544e-09 2.67419413e-09 2.27643742e-09] [ 7.49962327e-10 -4.04941540e-09 2.27643742e-09] [-3.13191544e-09 2.67419413e-09 2.27643742e-09] [-7.49962327e-10 -4.04941540e-09 2.27643742e-09] [ 3.88187777e-09 1.37522127e-09 2.27643742e-09] [-3.88187777e-09 1.37522127e-09 2.27643742e-09] [ 3.13191544e-09 2.67419413e-09 2.27643742e-09] [ 7.49962327e-10 -4.04941540e-09 2.27643742e-09] [ 3.27776462e-25 4.06592911e-25 2.83576181e-09] [ 3.27776462e-25 4.06592911e-25 2.83576181e-09] [ 3.27776462e-25 4.06592911e-25 2.83576181e-09] [ 2.17701229e-09 -1.25689863e-09 2.39025301e-10] [-5.08852160e-25 2.51379726e-09 2.39025301e-10] [-2.17701229e-09 -1.25689863e-09 2.39025301e-10] [ 2.17701229e-09 -1.25689863e-09 2.39025301e-10] [-9.52618537e-26 2.51379726e-09 2.39025301e-10] [-2.17701229e-09 -1.25689863e-09 2.39025301e-10] [ 2.17701229e-09 -1.25689863e-09 2.39025301e-10] [-9.52618537e-26 2.51379726e-09 2.39025301e-10] [-2.17701229e-09 -1.25689863e-09 2.39025301e-10] [-1.46313433e-09 8.44741000e-10 -3.26225546e-09] [-4.82384335e-25 -1.68948200e-09 -3.26225546e-09] [ 1.46313433e-09 8.44741000e-10 -3.26225546e-09] [-1.46313433e-09 8.44741000e-10 -3.26225546e-09] [-3.29097143e-25 -1.68948200e-09 -3.26225546e-09] [ 1.46313433e-09 8.44741000e-10 -3.26225546e-09] [-1.46313433e-09 8.44741000e-10 -3.26225546e-09] [ 3.09852025e-26 -1.68948200e-09 -3.26225546e-09] [ 1.46313433e-09 8.44741000e-10 -3.26225546e-09] [-4.48044255e-10 2.58678471e-10 -5.45612978e-10] [ 7.34198535e-26 -5.17356943e-10 -5.45612978e-10] [ 4.48044255e-10 2.58678471e-10 -5.45612978e-10] [-4.48044255e-10 2.58678471e-10 -5.45612978e-10] [ 7.34198535e-26 -5.17356943e-10 -5.45612978e-10] [ 4.48044255e-10 2.58678471e-10 -5.45612978e-10] [-4.48044255e-10 2.58678471e-10 -5.45612978e-10] [-4.15455407e-26 -5.17356943e-10 -5.45612978e-10] [ 4.48044255e-10 2.58678471e-10 -5.45612978e-10]] stress = [-6.45709634e-11 -6.45709634e-11 1.12464556e-10 2.77376980e-26 1.28756360e-26 3.29445038e-27] energy per atom = -16.719900186822834 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0