element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 00:14:10 -428.744755 6.1308 BFGS: 1 00:14:10 -442.696173 15.5935 BFGS: 2 00:14:10 -432.774305 91.7724 BFGS: 3 00:14:10 -438.505286 23.6270 BFGS: 4 00:14:10 -442.713335 16.7478 BFGS: 5 00:14:10 -445.707554 8.0103 BFGS: 6 00:14:10 -435.906552 47.6515 BFGS: 7 00:14:10 -446.765395 2.2794 BFGS: 8 00:14:10 -446.685740 2.4602 BFGS: 9 00:14:10 -446.921629 2.6468 BFGS: 10 00:14:10 -443.760796 28.6662 BFGS: 11 00:14:10 -447.150956 1.9976 BFGS: 12 00:14:10 -447.326782 2.2921 BFGS: 13 00:14:10 -447.657236 8.7388 BFGS: 14 00:14:10 -447.658569 2.9159 BFGS: 15 00:14:10 -447.839455 3.2940 BFGS: 16 00:14:10 -447.905814 9.1039 BFGS: 17 00:14:10 -448.052125 2.6603 BFGS: 18 00:14:10 -448.125829 1.8586 BFGS: 19 00:14:10 -448.258771 1.9100 BFGS: 20 00:14:10 -448.372717 3.3500 BFGS: 21 00:14:10 -448.498361 4.0916 BFGS: 22 00:14:10 -448.631494 4.4067 BFGS: 23 00:14:10 -448.764969 4.4766 BFGS: 24 00:14:11 -448.888564 4.4245 BFGS: 25 00:14:11 -449.004657 4.3008 BFGS: 26 00:14:11 -449.111199 4.2208 BFGS: 27 00:14:11 -449.211255 4.2460 BFGS: 28 00:14:11 -449.303438 4.1114 BFGS: 29 00:14:11 -449.388020 3.9732 BFGS: 30 00:14:11 -449.466511 3.8193 BFGS: 31 00:14:11 -449.540283 3.6668 BFGS: 32 00:14:11 -449.610689 3.5214 BFGS: 33 00:14:11 -449.678889 3.3864 BFGS: 34 00:14:11 -449.745782 3.2598 BFGS: 35 00:14:11 -449.812060 3.1353 BFGS: 36 00:14:11 -449.877832 2.9812 BFGS: 37 00:14:11 -449.943563 2.8413 BFGS: 38 00:14:11 -450.009670 2.6727 BFGS: 39 00:14:11 -450.076498 2.5909 BFGS: 40 00:14:11 -450.144583 2.5947 BFGS: 41 00:14:11 -450.214525 2.6020 BFGS: 42 00:14:11 -450.286871 2.6299 BFGS: 43 00:14:11 -450.361469 2.6886 BFGS: 44 00:14:11 -450.443005 2.7439 BFGS: 45 00:14:11 -450.527732 2.7405 BFGS: 46 00:14:11 -450.604359 2.4979 BFGS: 47 00:14:11 -450.707983 1.5976 BFGS: 48 00:14:11 -450.897963 2.6723 BFGS: 49 00:14:11 -451.068329 3.0018 BFGS: 50 00:14:11 -451.284569 4.5277 BFGS: 51 00:14:11 -451.442510 3.3439 BFGS: 52 00:14:11 -451.716919 1.6550 BFGS: 53 00:14:11 -451.913490 1.5819 BFGS: 54 00:14:11 -452.043989 2.4954 BFGS: 55 00:14:11 -452.158607 3.0122 BFGS: 56 00:14:11 -452.266536 2.9927 BFGS: 57 00:14:11 -452.368291 2.8602 BFGS: 58 00:14:11 -452.464591 2.5610 BFGS: 59 00:14:11 -452.556713 2.2534 BFGS: 60 00:14:11 -452.643549 1.8612 BFGS: 61 00:14:11 -452.721558 1.4494 BFGS: 62 00:14:11 -452.783523 0.8884 BFGS: 63 00:14:11 -452.822625 1.0823 BFGS: 64 00:14:11 -452.835293 1.4882 BFGS: 65 00:14:11 -452.852902 1.2352 BFGS: 66 00:14:11 -452.872607 1.5503 BFGS: 67 00:14:11 -452.897903 1.2939 BFGS: 68 00:14:12 -452.925756 0.7807 BFGS: 69 00:14:12 -452.949368 0.7468 BFGS: 70 00:14:12 -452.971770 0.7254 BFGS: 71 00:14:12 -452.993490 0.6640 BFGS: 72 00:14:12 -453.014570 0.5770 BFGS: 73 00:14:12 -453.034914 0.4957 BFGS: 74 00:14:12 -453.054418 0.5712 BFGS: 75 00:14:12 -453.073021 0.6234 BFGS: 76 00:14:12 -453.090692 0.6565 BFGS: 77 00:14:12 -453.107409 0.6714 BFGS: 78 00:14:12 -453.123134 0.6668 BFGS: 79 00:14:12 -453.137795 0.6421 BFGS: 80 00:14:12 -453.151275 0.6843 BFGS: 81 00:14:12 -453.163409 0.7144 BFGS: 82 00:14:12 -453.174008 0.7190 BFGS: 83 00:14:12 -453.181481 0.6690 BFGS: 84 00:14:12 -453.187867 0.5622 BFGS: 85 00:14:12 -453.196853 0.5120 BFGS: 86 00:14:12 -453.203534 0.5256 BFGS: 87 00:14:12 -453.207724 0.3137 BFGS: 88 00:14:12 -453.210033 0.2052 BFGS: 89 00:14:12 -453.212638 0.2900 BFGS: 90 00:14:12 -453.215848 0.5083 BFGS: 91 00:14:12 -453.218690 0.3306 BFGS: 92 00:14:12 -453.220114 0.1706 BFGS: 93 00:14:12 -453.220597 0.1855 BFGS: 94 00:14:12 -453.220736 0.1654 BFGS: 95 00:14:12 -453.221013 0.1269 BFGS: 96 00:14:12 -453.221345 0.1201 BFGS: 97 00:14:12 -453.221791 0.1029 BFGS: 98 00:14:12 -453.222066 0.0851 BFGS: 99 00:14:12 -453.222153 0.0824 BFGS: 100 00:14:12 -453.222165 0.1038 BFGS: 101 00:14:12 -453.222170 0.1172 BFGS: 102 00:14:12 -453.222210 0.1052 BFGS: 103 00:14:12 -453.222318 0.0647 BFGS: 104 00:14:13 -453.222466 0.0293 BFGS: 105 00:14:13 -453.222599 0.0284 BFGS: 106 00:14:13 -453.222710 0.0188 BFGS: 107 00:14:13 -453.222779 0.0140 BFGS: 108 00:14:13 -453.222783 0.0090 BFGS: 109 00:14:13 -453.222748 0.0079 BFGS: 110 00:14:13 -453.222714 0.0076 BFGS: 111 00:14:13 -453.222689 0.0072 BFGS: 112 00:14:13 -453.222668 0.0065 BFGS: 113 00:14:13 -453.222653 0.0127 BFGS: 114 00:14:13 -453.222654 0.0238 BFGS: 115 00:14:13 -453.222700 0.0397 BFGS: 116 00:14:13 -453.222821 0.0552 BFGS: 117 00:14:13 -453.223008 0.0608 BFGS: 118 00:14:13 -453.223220 0.0533 BFGS: 119 00:14:13 -453.223473 0.0525 BFGS: 120 00:14:13 -453.223860 0.0612 BFGS: 121 00:14:13 -453.224216 0.0704 BFGS: 122 00:14:13 -453.224570 0.0776 BFGS: 123 00:14:13 -453.224927 0.0823 BFGS: 124 00:14:13 -453.225288 0.0856 BFGS: 125 00:14:13 -453.225653 0.0879 BFGS: 126 00:14:13 -453.226020 0.0896 BFGS: 127 00:14:13 -453.226389 0.0907 BFGS: 128 00:14:13 -453.226759 0.0915 BFGS: 129 00:14:13 -453.227129 0.0919 BFGS: 130 00:14:13 -453.227499 0.0921 BFGS: 131 00:14:13 -453.227868 0.0921 BFGS: 132 00:14:13 -453.228236 0.0919 BFGS: 133 00:14:13 -453.228603 0.0915 BFGS: 134 00:14:13 -453.228968 0.0910 BFGS: 135 00:14:14 -453.229330 0.0904 BFGS: 136 00:14:14 -453.229690 0.0897 BFGS: 137 00:14:14 -453.230048 0.0889 BFGS: 138 00:14:14 -453.230402 0.0881 BFGS: 139 00:14:14 -453.230753 0.0872 BFGS: 140 00:14:14 -453.231100 0.0862 BFGS: 141 00:14:14 -453.231444 0.0852 BFGS: 142 00:14:14 -453.231784 0.0841 BFGS: 143 00:14:14 -453.232121 0.0830 BFGS: 144 00:14:14 -453.232453 0.0825 BFGS: 145 00:14:14 -453.232782 0.0819 BFGS: 146 00:14:14 -453.233106 0.0812 BFGS: 147 00:14:14 -453.233426 0.0805 BFGS: 148 00:14:14 -453.233742 0.0797 BFGS: 149 00:14:14 -453.234053 0.0789 BFGS: 150 00:14:14 -453.234361 0.0781 BFGS: 151 00:14:14 -453.234664 0.0772 BFGS: 152 00:14:14 -453.234962 0.0763 BFGS: 153 00:14:14 -453.235256 0.0754 BFGS: 154 00:14:14 -453.235546 0.0744 BFGS: 155 00:14:14 -453.235831 0.0734 BFGS: 156 00:14:14 -453.236111 0.0724 BFGS: 157 00:14:14 -453.236387 0.0714 BFGS: 158 00:14:14 -453.236658 0.0704 BFGS: 159 00:14:14 -453.236925 0.0693 BFGS: 160 00:14:14 -453.237187 0.0682 BFGS: 161 00:14:14 -453.237445 0.0671 BFGS: 162 00:14:14 -453.237698 0.0660 BFGS: 163 00:14:14 -453.237946 0.0648 BFGS: 164 00:14:14 -453.238190 0.0637 BFGS: 165 00:14:14 -453.238429 0.0625 BFGS: 166 00:14:14 -453.238664 0.0614 BFGS: 167 00:14:14 -453.238893 0.0602 BFGS: 168 00:14:14 -453.239119 0.0590 BFGS: 169 00:14:14 -453.239339 0.0578 BFGS: 170 00:14:14 -453.239555 0.0565 BFGS: 171 00:14:14 -453.239766 0.0553 BFGS: 172 00:14:14 -453.239972 0.0541 BFGS: 173 00:14:15 -453.240174 0.0528 BFGS: 174 00:14:15 -453.240371 0.0516 BFGS: 175 00:14:15 -453.240563 0.0503 BFGS: 176 00:14:15 -453.240751 0.0490 BFGS: 177 00:14:15 -453.240934 0.0477 BFGS: 178 00:14:15 -453.241112 0.0465 BFGS: 179 00:14:15 -453.241286 0.0452 BFGS: 180 00:14:15 -453.241455 0.0439 BFGS: 181 00:14:15 -453.241619 0.0426 BFGS: 182 00:14:15 -453.241779 0.0413 BFGS: 183 00:14:15 -453.241934 0.0400 BFGS: 184 00:14:15 -453.242084 0.0386 BFGS: 185 00:14:15 -453.242230 0.0374 BFGS: 186 00:14:15 -453.242371 0.0359 BFGS: 187 00:14:15 -453.242508 0.0350 BFGS: 188 00:14:15 -453.242640 0.0327 BFGS: 189 00:14:15 -453.242766 0.0336 BFGS: 190 00:14:15 -453.242890 0.0278 BFGS: 191 00:14:15 -453.243007 0.0313 BFGS: 192 00:14:15 -453.243121 0.0276 BFGS: 193 00:14:15 -453.243230 0.0275 BFGS: 194 00:14:15 -453.243334 0.0259 BFGS: 195 00:14:15 -453.243434 0.0249 BFGS: 196 00:14:15 -453.243530 0.0237 BFGS: 197 00:14:15 -453.243620 0.0225 BFGS: 198 00:14:15 -453.243707 0.0213 BFGS: 199 00:14:15 -453.243789 0.0202 BFGS: 200 00:14:15 -453.243866 0.0190 BFGS: 201 00:14:15 -453.243940 0.0179 BFGS: 202 00:14:15 -453.244008 0.0167 BFGS: 203 00:14:15 -453.244073 0.0156 BFGS: 204 00:14:15 -453.244133 0.0144 BFGS: 205 00:14:15 -453.244189 0.0133 BFGS: 206 00:14:15 -453.244241 0.0122 BFGS: 207 00:14:15 -453.244288 0.0112 BFGS: 208 00:14:15 -453.244331 0.0107 BFGS: 209 00:14:15 -453.244370 0.0104 BFGS: 210 00:14:15 -453.244406 0.0102 BFGS: 211 00:14:15 -453.244437 0.0099 BFGS: 212 00:14:15 -453.244464 0.0096 BFGS: 213 00:14:15 -453.244487 0.0093 BFGS: 214 00:14:15 -453.244506 0.0090 BFGS: 215 00:14:15 -453.244522 0.0087 BFGS: 216 00:14:16 -453.244534 0.0083 BFGS: 217 00:14:16 -453.244543 0.0078 BFGS: 218 00:14:16 -453.244548 0.0072 BFGS: 219 00:14:16 -453.244551 0.0065 BFGS: 220 00:14:16 -453.244551 0.0060 BFGS: 221 00:14:16 -453.244553 0.0051 BFGS: 222 00:14:16 -453.244557 0.0040 BFGS: 223 00:14:16 -453.244567 0.0011 BFGS: 224 00:14:16 -453.244574 0.0011 BFGS: 225 00:14:16 -453.244576 0.0016 BFGS: 226 00:14:16 -453.244575 0.0002 BFGS: 227 00:14:16 -453.244575 0.0002 BFGS: 228 00:14:16 -453.244576 0.0001 BFGS: 229 00:14:16 -453.244576 0.0001 BFGS: 230 00:14:16 -453.244576 0.0000 BFGS: 231 00:14:16 -453.244576 0.0000 BFGS: 232 00:14:16 -453.244576 0.0000 BFGS: 233 00:14:16 -453.244576 0.0000 BFGS: 234 00:14:16 -453.244576 0.0000 BFGS: 235 00:14:16 -453.244576 0.0000 BFGS: 236 00:14:16 -453.244576 0.0000 BFGS: 237 00:14:16 -453.244576 0.0000 BFGS: 238 00:14:16 -453.244576 0.0000 BFGS: 239 00:14:16 -453.244576 0.0000 BFGS: 240 00:14:16 -453.244576 0.0000 BFGS: 241 00:14:16 -453.244576 0.0000 Minimization converged after 241 steps. Maximum force component: 5.746056411879026e-09 eV/Angstrom Maximum stress component: 1.4710565627008242e-11 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', '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 = [[6.78489590e-02 4.72634198e-01 7.18134701e-01] [5.27365802e-01 5.95214761e-01 3.84801367e-01] [4.04785239e-01 9.32151041e-01 5.14680339e-02] [9.32151041e-01 5.27365802e-01 7.18134701e-01] [4.72634198e-01 4.04785239e-01 3.84801367e-01] [5.95214761e-01 6.78489590e-02 5.14680339e-02] [4.72634198e-01 6.78489590e-02 9.48531966e-01] [5.95214761e-01 5.27365802e-01 2.81865299e-01] [9.32151041e-01 4.04785239e-01 6.15198633e-01] [5.27365802e-01 9.32151041e-01 9.48531966e-01] [4.04785239e-01 4.72634198e-01 2.81865299e-01] [6.78489590e-02 5.95214761e-01 6.15198633e-01] [1.82434107e-01 6.40783291e-01 7.43273465e-01] [3.59216709e-01 5.41650816e-01 4.09940132e-01] [4.58349184e-01 8.17565893e-01 7.66067985e-02] [8.17565893e-01 3.59216709e-01 7.43273465e-01] [6.40783291e-01 4.58349184e-01 4.09940132e-01] [5.41650816e-01 1.82434107e-01 7.66067985e-02] [6.40783291e-01 1.82434107e-01 9.23393201e-01] [5.41650816e-01 3.59216709e-01 2.56726535e-01] [8.17565893e-01 4.58349184e-01 5.90059868e-01] [3.59216709e-01 8.17565893e-01 9.23393201e-01] [4.58349184e-01 6.40783291e-01 2.56726535e-01] [1.82434107e-01 5.41650816e-01 5.90059868e-01] [9.37698885e-01 3.05426055e-01 7.38002445e-01] [6.94573945e-01 6.32272830e-01 4.04669112e-01] [3.67727170e-01 6.23011151e-02 7.13357785e-02] [6.23011151e-02 6.94573945e-01 7.38002445e-01] [3.05426055e-01 3.67727170e-01 4.04669112e-01] [6.32272830e-01 9.37698885e-01 7.13357785e-02] [3.05426055e-01 9.37698885e-01 9.28664222e-01] [6.32272830e-01 6.94573945e-01 2.61997555e-01] [6.23011151e-02 3.67727170e-01 5.95330888e-01] [6.94573945e-01 6.23011151e-02 9.28664222e-01] [3.67727170e-01 3.05426055e-01 2.61997555e-01] [9.37698885e-01 6.32272830e-01 5.95330888e-01] [1.83408333e-01 7.49156217e-01 8.89621567e-01] [2.50843783e-01 4.34252115e-01 5.56288234e-01] [5.65747885e-01 8.16591667e-01 2.22954900e-01] [8.16591667e-01 2.50843783e-01 8.89621567e-01] [7.49156217e-01 5.65747885e-01 5.56288234e-01] [4.34252115e-01 1.83408333e-01 2.22954900e-01] [7.49156217e-01 1.83408333e-01 7.77045100e-01] [4.34252115e-01 2.50843783e-01 1.10378433e-01] [8.16591667e-01 5.65747885e-01 4.43711766e-01] [2.50843783e-01 8.16591667e-01 7.77045100e-01] [5.65747885e-01 7.49156217e-01 1.10378433e-01] [1.83408333e-01 4.34252115e-01 4.43711766e-01] [3.82811411e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.82811411e-01 6.66666667e-01] [6.17188589e-01 6.17188589e-01 3.33333333e-01] [6.17188589e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 6.17188589e-01 6.66666667e-01] [3.82811411e-01 3.82811411e-01 3.33333333e-01] [5.64860990e-01 1.29721979e-01 1.00000000e+00] [8.70278021e-01 4.35139010e-01 6.66666667e-01] [5.64860990e-01 4.35139010e-01 3.33333333e-01] [4.35139010e-01 8.70278021e-01 1.00000000e+00] [1.29721979e-01 5.64860990e-01 6.66666667e-01] [4.35139010e-01 5.64860990e-01 3.33333333e-01] [1.55586108e-01 7.11765432e-01 7.78596102e-01] [2.88234568e-01 4.43820676e-01 4.45262769e-01] [5.56179324e-01 8.44413892e-01 1.11929436e-01] [8.44413892e-01 2.88234568e-01 7.78596102e-01] [7.11765432e-01 5.56179324e-01 4.45262769e-01] [4.43820676e-01 1.55586108e-01 1.11929436e-01] [7.11765432e-01 1.55586108e-01 8.88070564e-01] [4.43820676e-01 2.88234568e-01 2.21403898e-01] [8.44413892e-01 5.56179324e-01 5.54737231e-01] [2.88234568e-01 8.44413892e-01 8.88070564e-01] [5.56179324e-01 7.11765432e-01 2.21403898e-01] [1.55586108e-01 4.43820676e-01 5.54737231e-01]] cellpar = Cell([[17.74870260829316, 9.267265939977701e-17, -2.0069037566456298e-36], [-8.87435130414658, 15.370827342996938, 6.586195213513123e-37], [-1.2295908796287596e-35, -3.5663994689771343e-35, 14.32302327015518]]) forces = [[ 1.01687855e-10 -5.84867463e-10 -1.19070661e-10] [ 4.55666154e-10 3.80497997e-10 -1.19070661e-10] [-5.57354009e-10 2.04369466e-10 -1.19070661e-10] [-1.01687855e-10 5.84867463e-10 -1.19070661e-10] [-4.55666154e-10 -3.80497997e-10 -1.19070661e-10] [ 5.57354009e-10 -2.04369466e-10 -1.19070661e-10] [-5.57354009e-10 -2.04369466e-10 1.19070661e-10] [ 1.01687855e-10 5.84867463e-10 1.19070661e-10] [ 4.55666154e-10 -3.80497997e-10 1.19070661e-10] [ 5.57354009e-10 2.04369466e-10 1.19070661e-10] [-1.01687855e-10 -5.84867463e-10 1.19070661e-10] [-4.55666154e-10 3.80497997e-10 1.19070661e-10] [ 1.09112332e-09 1.20170671e-09 9.32644581e-10] [-1.58627020e-09 3.44087163e-10 9.32644581e-10] [ 4.95146876e-10 -1.54579387e-09 9.32644581e-10] [-1.09112332e-09 -1.20170671e-09 9.32644581e-10] [ 1.58627020e-09 -3.44087163e-10 9.32644581e-10] [-4.95146876e-10 1.54579387e-09 9.32644581e-10] [ 4.95146876e-10 1.54579387e-09 -9.32644581e-10] [ 1.09112332e-09 -1.20170671e-09 -9.32644581e-10] [-1.58627020e-09 -3.44087163e-10 -9.32644581e-10] [-4.95146876e-10 -1.54579387e-09 -9.32644581e-10] [-1.09112332e-09 1.20170671e-09 -9.32644581e-10] [ 1.58627020e-09 3.44087163e-10 -9.32644581e-10] [-4.34120598e-10 -6.77820221e-10 6.12829064e-10] [ 8.04069830e-10 -3.70493554e-11 6.12829064e-10] [-3.69949232e-10 7.14869577e-10 6.12829064e-10] [ 4.34120598e-10 6.77820221e-10 6.12829064e-10] [-8.04069830e-10 3.70493554e-11 6.12829064e-10] [ 3.69949232e-10 -7.14869577e-10 6.12829064e-10] [-3.69949232e-10 -7.14869577e-10 -6.12829064e-10] [-4.34120598e-10 6.77820221e-10 -6.12829064e-10] [ 8.04069830e-10 3.70493554e-11 -6.12829064e-10] [ 3.69949232e-10 7.14869577e-10 -6.12829064e-10] [ 4.34120598e-10 -6.77820221e-10 -6.12829064e-10] [-8.04069830e-10 -3.70493554e-11 -6.12829064e-10] [ 1.99012815e-10 5.05832330e-11 -6.08044359e-10] [-1.43312772e-10 1.47058537e-10 -6.08044359e-10] [-5.57000426e-11 -1.97641770e-10 -6.08044359e-10] [-1.99012815e-10 -5.05832330e-11 -6.08044359e-10] [ 1.43312772e-10 -1.47058537e-10 -6.08044359e-10] [ 5.57000426e-11 1.97641770e-10 -6.08044359e-10] [-5.57000426e-11 1.97641770e-10 6.08044359e-10] [ 1.99012815e-10 -5.05832330e-11 6.08044359e-10] [-1.43312772e-10 -1.47058537e-10 6.08044359e-10] [ 5.57000426e-11 -1.97641770e-10 6.08044359e-10] [-1.99012815e-10 5.05832330e-11 6.08044359e-10] [ 1.43312772e-10 1.47058537e-10 6.08044359e-10] [-5.74605641e-09 -2.89676195e-26 6.49725360e-46] [ 2.87302821e-09 -4.97623082e-09 -4.82085252e-28] [ 2.87302821e-09 4.97623082e-09 -4.36500484e-46] [ 5.74605641e-09 3.00023241e-26 -1.92834101e-27] [-2.87302821e-09 4.97623082e-09 -9.64170505e-28] [-2.87302821e-09 -4.97623082e-09 4.36500484e-46] [-1.39309310e-25 4.71421117e-09 -1.05759600e-46] [-4.08262663e-09 -2.35710559e-09 9.64170505e-28] [ 4.08262663e-09 -2.35710559e-09 -4.08756124e-46] [ 5.52899616e-25 -4.71421117e-09 1.92834101e-27] [ 4.08262663e-09 2.35710559e-09 -4.82085252e-28] [-4.08262663e-09 2.35710559e-09 -1.92834101e-27] [-2.24438040e-09 -2.36177961e-09 -1.84760735e-09] [ 3.16755134e-09 -7.62800634e-10 -1.84760735e-09] [-9.23170942e-10 3.12458024e-09 -1.84760735e-09] [ 2.24438040e-09 2.36177961e-09 -1.84760735e-09] [-3.16755134e-09 7.62800634e-10 -1.84760735e-09] [ 9.23170942e-10 -3.12458024e-09 -1.84760735e-09] [-9.23170942e-10 -3.12458024e-09 1.84760735e-09] [-2.24438040e-09 2.36177961e-09 1.84760735e-09] [ 3.16755134e-09 7.62800634e-10 1.84760735e-09] [ 9.23170942e-10 3.12458024e-09 1.84760735e-09] [ 2.24438040e-09 -2.36177961e-09 1.84760735e-09] [-3.16755134e-09 -7.62800634e-10 1.84760735e-09]] stress = [-1.47105656e-11 -1.47105656e-11 5.72930136e-12 1.52882300e-31 2.64799911e-31 -7.66513849e-27] energy per atom = -6.199056934687885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0