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: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== 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 23:09:54 -1278.361340 1.4913 BFGS: 1 23:09:54 -1279.235847 0.7709 BFGS: 2 23:09:54 -1279.716310 0.4640 BFGS: 3 23:09:54 -1279.848645 0.3354 BFGS: 4 23:09:54 -1279.918984 0.2409 BFGS: 5 23:09:54 -1279.944388 0.2275 BFGS: 6 23:09:54 -1279.968529 0.2178 BFGS: 7 23:09:54 -1279.985800 0.2131 BFGS: 8 23:09:55 -1280.005500 0.2079 BFGS: 9 23:09:55 -1280.025941 0.2017 BFGS: 10 23:09:55 -1280.049320 0.2105 BFGS: 11 23:09:55 -1280.074584 0.2626 BFGS: 12 23:09:55 -1280.102673 0.2432 BFGS: 13 23:09:55 -1280.130332 0.1810 BFGS: 14 23:09:55 -1280.156127 0.1841 BFGS: 15 23:09:55 -1280.179025 0.1901 BFGS: 16 23:09:55 -1280.197939 0.1966 BFGS: 17 23:09:55 -1280.213951 0.2009 BFGS: 18 23:09:55 -1280.229173 0.2022 BFGS: 19 23:09:55 -1280.242318 0.2002 BFGS: 20 23:09:55 -1280.255599 0.1961 BFGS: 21 23:09:55 -1280.269527 0.1907 BFGS: 22 23:09:55 -1280.282579 0.1856 BFGS: 23 23:09:55 -1280.295078 0.1808 BFGS: 24 23:09:55 -1280.306898 0.1758 BFGS: 25 23:09:55 -1280.318213 0.1703 BFGS: 26 23:09:55 -1280.329375 0.1642 BFGS: 27 23:09:56 -1280.340582 0.1577 BFGS: 28 23:09:56 -1280.351921 0.1508 BFGS: 29 23:09:56 -1280.363367 0.1434 BFGS: 30 23:09:56 -1280.374678 0.1359 BFGS: 31 23:09:56 -1280.385673 0.1283 BFGS: 32 23:09:56 -1280.396090 0.1208 BFGS: 33 23:09:56 -1280.405933 0.1135 BFGS: 34 23:09:56 -1280.415261 0.1062 BFGS: 35 23:09:56 -1280.423841 0.0992 BFGS: 36 23:09:56 -1280.431928 0.0922 BFGS: 37 23:09:56 -1280.439608 0.0882 BFGS: 38 23:09:56 -1280.446928 0.0907 BFGS: 39 23:09:56 -1280.453935 0.0924 BFGS: 40 23:09:56 -1280.460660 0.0935 BFGS: 41 23:09:56 -1280.467137 0.0940 BFGS: 42 23:09:56 -1280.473404 0.0938 BFGS: 43 23:09:56 -1280.479499 0.0929 BFGS: 44 23:09:56 -1280.485464 0.0914 BFGS: 45 23:09:56 -1280.491344 0.0893 BFGS: 46 23:09:57 -1280.497186 0.0866 BFGS: 47 23:09:57 -1280.503041 0.0887 BFGS: 48 23:09:57 -1280.508963 0.0933 BFGS: 49 23:09:57 -1280.515015 0.0981 BFGS: 50 23:09:57 -1280.521254 0.1028 BFGS: 51 23:09:57 -1280.527759 0.1065 BFGS: 52 23:09:57 -1280.534410 0.1091 BFGS: 53 23:09:57 -1280.541479 0.1099 BFGS: 54 23:09:57 -1280.549137 0.1079 BFGS: 55 23:09:57 -1280.557604 0.1014 BFGS: 56 23:09:57 -1280.567272 0.0974 BFGS: 57 23:09:57 -1280.578952 0.0998 BFGS: 58 23:09:57 -1280.586980 0.0915 BFGS: 59 23:09:57 -1280.597986 0.0715 BFGS: 60 23:09:57 -1280.604031 0.0607 BFGS: 61 23:09:57 -1280.607789 0.0508 BFGS: 62 23:09:57 -1280.612318 0.0538 BFGS: 63 23:09:57 -1280.614952 0.0555 BFGS: 64 23:09:57 -1280.617141 0.0568 BFGS: 65 23:09:58 -1280.619096 0.0580 BFGS: 66 23:09:58 -1280.620927 0.0592 BFGS: 67 23:09:58 -1280.622796 0.0604 BFGS: 68 23:09:58 -1280.625054 0.0619 BFGS: 69 23:09:58 -1280.627175 0.0630 BFGS: 70 23:09:58 -1280.629804 0.0636 BFGS: 71 23:09:58 -1280.631428 0.0635 BFGS: 72 23:09:58 -1280.632837 0.0632 BFGS: 73 23:09:58 -1280.634698 0.0633 BFGS: 74 23:09:58 -1280.637368 0.0639 BFGS: 75 23:09:58 -1280.639799 0.0646 BFGS: 76 23:09:58 -1280.641687 0.0650 BFGS: 77 23:09:58 -1280.643523 0.0650 BFGS: 78 23:09:58 -1280.645496 0.0647 BFGS: 79 23:09:58 -1280.647923 0.0636 BFGS: 80 23:09:58 -1280.650982 0.0617 BFGS: 81 23:09:58 -1280.653658 0.0599 BFGS: 82 23:09:58 -1280.656554 0.0573 BFGS: 83 23:09:58 -1280.658183 0.0562 BFGS: 84 23:09:59 -1280.659960 0.0558 BFGS: 85 23:09:59 -1280.661977 0.0558 BFGS: 86 23:09:59 -1280.664102 0.0563 BFGS: 87 23:09:59 -1280.665578 0.0569 BFGS: 88 23:09:59 -1280.666677 0.0571 BFGS: 89 23:09:59 -1280.667946 0.0569 BFGS: 90 23:09:59 -1280.669614 0.0557 BFGS: 91 23:09:59 -1280.671473 0.0533 BFGS: 92 23:09:59 -1280.673289 0.0501 BFGS: 93 23:09:59 -1280.675038 0.0465 BFGS: 94 23:09:59 -1280.676826 0.0442 BFGS: 95 23:09:59 -1280.678635 0.0406 BFGS: 96 23:09:59 -1280.680235 0.0369 BFGS: 97 23:09:59 -1280.681554 0.0362 BFGS: 98 23:09:59 -1280.682756 0.0364 BFGS: 99 23:09:59 -1280.684067 0.0339 BFGS: 100 23:09:59 -1280.685600 0.0356 BFGS: 101 23:09:59 -1280.687224 0.0384 BFGS: 102 23:09:59 -1280.688641 0.0396 BFGS: 103 23:10:00 -1280.689697 0.0398 BFGS: 104 23:10:00 -1280.690464 0.0391 BFGS: 105 23:10:00 -1280.691096 0.0383 BFGS: 106 23:10:00 -1280.691714 0.0379 BFGS: 107 23:10:00 -1280.692352 0.0382 BFGS: 108 23:10:00 -1280.693042 0.0388 BFGS: 109 23:10:00 -1280.693841 0.0391 BFGS: 110 23:10:00 -1280.694835 0.0391 BFGS: 111 23:10:00 -1280.696067 0.0414 BFGS: 112 23:10:00 -1280.697520 0.0361 BFGS: 113 23:10:00 -1280.698925 0.0371 BFGS: 114 23:10:00 -1280.700293 0.0359 BFGS: 115 23:10:00 -1280.701606 0.0368 BFGS: 116 23:10:00 -1280.702444 0.0288 BFGS: 117 23:10:00 -1280.703003 0.0175 BFGS: 118 23:10:00 -1280.703336 0.0161 BFGS: 119 23:10:00 -1280.703575 0.0158 BFGS: 120 23:10:00 -1280.703797 0.0155 BFGS: 121 23:10:00 -1280.704007 0.0153 BFGS: 122 23:10:01 -1280.704192 0.0147 BFGS: 123 23:10:01 -1280.704345 0.0137 BFGS: 124 23:10:01 -1280.704473 0.0129 BFGS: 125 23:10:01 -1280.704586 0.0123 BFGS: 126 23:10:01 -1280.704693 0.0119 BFGS: 127 23:10:01 -1280.704798 0.0116 BFGS: 128 23:10:01 -1280.704902 0.0111 BFGS: 129 23:10:01 -1280.705005 0.0110 BFGS: 130 23:10:01 -1280.705108 0.0106 BFGS: 131 23:10:01 -1280.705217 0.0113 BFGS: 132 23:10:01 -1280.705331 0.0123 BFGS: 133 23:10:01 -1280.705438 0.0131 BFGS: 134 23:10:01 -1280.705520 0.0135 BFGS: 135 23:10:01 -1280.705583 0.0137 BFGS: 136 23:10:01 -1280.705643 0.0138 BFGS: 137 23:10:01 -1280.705723 0.0137 BFGS: 138 23:10:01 -1280.705841 0.0132 BFGS: 139 23:10:01 -1280.706009 0.0121 BFGS: 140 23:10:01 -1280.706227 0.0130 BFGS: 141 23:10:02 -1280.706469 0.0129 BFGS: 142 23:10:02 -1280.706694 0.0109 BFGS: 143 23:10:02 -1280.706867 0.0097 BFGS: 144 23:10:02 -1280.706981 0.0085 BFGS: 145 23:10:02 -1280.707055 0.0082 BFGS: 146 23:10:02 -1280.707114 0.0078 BFGS: 147 23:10:02 -1280.707168 0.0077 BFGS: 148 23:10:02 -1280.707215 0.0087 BFGS: 149 23:10:02 -1280.707254 0.0076 BFGS: 150 23:10:02 -1280.707291 0.0062 BFGS: 151 23:10:02 -1280.707331 0.0061 BFGS: 152 23:10:02 -1280.707370 0.0054 BFGS: 153 23:10:02 -1280.707399 0.0056 BFGS: 154 23:10:02 -1280.707415 0.0056 BFGS: 155 23:10:02 -1280.707424 0.0056 BFGS: 156 23:10:02 -1280.707434 0.0055 BFGS: 157 23:10:02 -1280.707448 0.0053 BFGS: 158 23:10:02 -1280.707469 0.0057 BFGS: 159 23:10:02 -1280.707503 0.0069 BFGS: 160 23:10:03 -1280.707553 0.0071 BFGS: 161 23:10:03 -1280.707619 0.0088 BFGS: 162 23:10:03 -1280.707688 0.0088 BFGS: 163 23:10:03 -1280.707741 0.0059 BFGS: 164 23:10:03 -1280.707772 0.0038 BFGS: 165 23:10:03 -1280.707790 0.0030 BFGS: 166 23:10:03 -1280.707802 0.0031 BFGS: 167 23:10:03 -1280.707811 0.0031 BFGS: 168 23:10:03 -1280.707817 0.0030 BFGS: 169 23:10:03 -1280.707821 0.0029 BFGS: 170 23:10:03 -1280.707824 0.0029 BFGS: 171 23:10:03 -1280.707826 0.0029 BFGS: 172 23:10:03 -1280.707829 0.0030 BFGS: 173 23:10:03 -1280.707830 0.0031 BFGS: 174 23:10:03 -1280.707832 0.0031 BFGS: 175 23:10:03 -1280.707835 0.0031 BFGS: 176 23:10:03 -1280.707839 0.0030 BFGS: 177 23:10:03 -1280.707846 0.0028 BFGS: 178 23:10:03 -1280.707856 0.0029 BFGS: 179 23:10:03 -1280.707869 0.0039 BFGS: 180 23:10:04 -1280.707887 0.0059 BFGS: 181 23:10:04 -1280.707912 0.0075 BFGS: 182 23:10:04 -1280.707938 0.0069 BFGS: 183 23:10:04 -1280.707955 0.0042 BFGS: 184 23:10:04 -1280.707964 0.0028 BFGS: 185 23:10:04 -1280.707968 0.0015 BFGS: 186 23:10:04 -1280.707970 0.0010 BFGS: 187 23:10:04 -1280.707971 0.0007 BFGS: 188 23:10:04 -1280.707971 0.0004 BFGS: 189 23:10:04 -1280.707971 0.0003 BFGS: 190 23:10:04 -1280.707971 0.0002 BFGS: 191 23:10:04 -1280.707972 0.0002 BFGS: 192 23:10:04 -1280.707972 0.0001 BFGS: 193 23:10:04 -1280.707972 0.0001 BFGS: 194 23:10:04 -1280.707972 0.0001 BFGS: 195 23:10:04 -1280.707972 0.0000 BFGS: 196 23:10:04 -1280.707972 0.0000 BFGS: 197 23:10:04 -1280.707972 0.0000 BFGS: 198 23:10:04 -1280.707972 0.0000 BFGS: 199 23:10:05 -1280.707972 0.0000 BFGS: 200 23:10:05 -1280.707972 0.0000 BFGS: 201 23:10:05 -1280.707972 0.0000 BFGS: 202 23:10:05 -1280.707972 0.0000 BFGS: 203 23:10:05 -1280.707972 0.0000 BFGS: 204 23:10:05 -1280.707972 0.0000 BFGS: 205 23:10:05 -1280.707972 0.0000 BFGS: 206 23:10:05 -1280.707972 0.0000 BFGS: 207 23:10:05 -1280.707972 0.0000 BFGS: 208 23:10:05 -1280.707972 0.0000 BFGS: 209 23:10:05 -1280.707972 0.0000 Minimization converged after 209 steps. Maximum force component: 7.923053623235434e-09 eV/Angstrom Maximum stress component: 4.750089076631739e-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', '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 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [9.07353308e-01 9.17702089e-35 5.89904657e-01] [9.26466916e-02 0.00000000e+00 4.10095343e-01] [4.07353308e-01 5.00000000e-01 5.89904657e-01] [5.92646692e-01 5.00000000e-01 4.10095343e-01] [2.35618703e-01 9.17702089e-35 3.63038007e-01] [7.64381297e-01 2.75310627e-34 6.36961993e-01] [7.35618703e-01 5.00000000e-01 3.63038007e-01] [2.64381297e-01 5.00000000e-01 6.36961993e-01] [6.44730936e-01 0.00000000e+00 6.90775968e-01] [3.55269064e-01 0.00000000e+00 3.09224032e-01] [1.44730936e-01 5.00000000e-01 6.90775968e-01] [8.55269064e-01 5.00000000e-01 3.09224032e-01] [1.93509221e-01 0.00000000e+00 8.41967812e-01] [8.06490779e-01 5.73563806e-34 1.58032188e-01] [6.93509221e-01 5.00000000e-01 8.41967812e-01] [3.06490779e-01 5.00000000e-01 1.58032188e-01] [4.19148703e-01 4.58851044e-34 7.02168437e-01] [5.80851297e-01 0.00000000e+00 2.97831563e-01] [9.19148703e-01 5.00000000e-01 7.02168437e-01] [8.08512967e-02 5.00000000e-01 2.97831563e-01] [8.53456254e-01 3.84287750e-34 6.54081459e-02] [1.46543746e-01 9.17702089e-35 9.34591854e-01] [3.53456254e-01 5.00000000e-01 6.54081459e-02] [6.46543746e-01 5.00000000e-01 9.34591854e-01] [9.13234292e-01 9.17702089e-35 4.63462651e-01] [8.67657082e-02 0.00000000e+00 5.36537349e-01] [4.13234292e-01 5.00000000e-01 4.63462651e-01] [5.86765708e-01 5.00000000e-01 5.36537349e-01] [1.38942980e-01 2.57110849e-01 3.02203532e-01] [8.61057020e-01 2.57110849e-01 6.97796468e-01] [6.38942980e-01 7.57110849e-01 3.02203532e-01] [3.61057020e-01 7.57110849e-01 6.97796468e-01] [8.61057020e-01 7.42889151e-01 6.97796468e-01] [1.38942980e-01 7.42889151e-01 3.02203532e-01] [3.61057020e-01 2.42889151e-01 6.97796468e-01] [6.38942980e-01 2.42889151e-01 3.02203532e-01] [5.63998810e-01 7.87938885e-01 8.65417781e-01] [4.36001190e-01 7.87938885e-01 1.34582219e-01] [6.39988101e-02 2.87938885e-01 8.65417781e-01] [9.36001190e-01 2.87938885e-01 1.34582219e-01] [4.36001190e-01 2.12061115e-01 1.34582219e-01] [5.63998810e-01 2.12061115e-01 8.65417781e-01] [9.36001190e-01 7.12061115e-01 1.34582219e-01] [6.39988101e-02 7.12061115e-01 8.65417781e-01] [3.44259317e-01 2.07202632e-01 5.15285894e-01] [6.55740683e-01 2.07202632e-01 4.84714106e-01] [8.44259317e-01 7.07202632e-01 5.15285894e-01] [1.55740683e-01 7.07202632e-01 4.84714106e-01] [6.55740683e-01 7.92797368e-01 4.84714106e-01] [3.44259317e-01 7.92797368e-01 5.15285894e-01] [1.55740683e-01 2.92797368e-01 4.84714106e-01] [8.44259317e-01 2.92797368e-01 5.15285894e-01] [7.60734400e-01 2.08603575e-01 9.22680270e-01] [2.39265600e-01 2.08603575e-01 7.73197305e-02] [2.60734400e-01 7.08603575e-01 9.22680270e-01] [7.39265600e-01 7.08603575e-01 7.73197305e-02] [2.39265600e-01 7.91396425e-01 7.73197305e-02] [7.60734400e-01 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3.13102347e-01 1.89135127e-01] [1.68519625e-01 8.13102347e-01 8.10864873e-01] [8.31480375e-01 8.13102347e-01 1.89135127e-01] [3.31480375e-01 6.86897653e-01 1.89135127e-01] [6.68519625e-01 6.86897653e-01 8.10864873e-01] [8.31480375e-01 1.86897653e-01 1.89135127e-01] [1.68519625e-01 1.86897653e-01 8.10864873e-01] [4.40212754e-01 8.14174654e-01 7.32525742e-01] [5.59787246e-01 8.14174654e-01 2.67474258e-01] [9.40212754e-01 3.14174654e-01 7.32525742e-01] [5.97872462e-02 3.14174654e-01 2.67474258e-01] [5.59787246e-01 1.85825346e-01 2.67474258e-01] [4.40212754e-01 1.85825346e-01 7.32525742e-01] [5.97872462e-02 6.85825346e-01 2.67474258e-01] [9.40212754e-01 6.85825346e-01 7.32525742e-01] [8.25923661e-01 1.85684963e-01 3.13741537e-02] [1.74076339e-01 1.85684963e-01 9.68625846e-01] [3.25923661e-01 6.85684963e-01 3.13741537e-02] [6.74076339e-01 6.85684963e-01 9.68625846e-01] [1.74076339e-01 8.14315037e-01 9.68625846e-01] [8.25923661e-01 8.14315037e-01 3.13741537e-02] [6.74076339e-01 3.14315037e-01 9.68625846e-01] [3.25923661e-01 3.14315037e-01 3.13741537e-02]] cellpar = Cell([[30.452588330873915, -4.0660494357989376e-18, 0.21149484857836093], [-1.1438665761865352e-18, 8.39457583388141, -4.47669038002006e-18], [-26.926339296168607, -2.798015919268586e-18, 11.718583956436959]]) forces = [[-3.60940649e-48 2.64886108e-29 -1.41259441e-47] [-1.80470325e-48 1.32443054e-29 -7.06297205e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.66939332e-09 -1.31194069e-27 2.84660761e-09] [ 1.66939332e-09 1.31194069e-27 -2.84660761e-09] [-1.66939332e-09 -1.31194069e-27 2.84660761e-09] [ 1.66939332e-09 1.31194069e-27 -2.84660761e-09] [-4.00530419e-09 4.77449115e-27 -7.92305362e-09] [ 4.00530419e-09 -4.77449115e-27 7.92305362e-09] [-4.00530419e-09 4.77449115e-27 -7.92305362e-09] [ 4.00530419e-09 -4.77449115e-27 7.92305362e-09] [ 5.02151019e-09 -2.76859534e-27 3.94202675e-09] [-5.02151019e-09 2.76859534e-27 -3.94202675e-09] [ 5.02151019e-09 -2.76859534e-27 3.94202675e-09] [-5.02151019e-09 2.76859534e-27 -3.94202675e-09] [ 3.48057027e-09 3.55331152e-27 -7.45828361e-09] [-3.48057027e-09 -3.55331152e-27 7.45828361e-09] [ 3.48057027e-09 3.55331152e-27 -7.45828361e-09] [-3.48057027e-09 -3.55331152e-27 7.45828361e-09] [ 2.43477256e-09 -1.31784226e-27 1.86562398e-09] [-2.43477256e-09 1.31784226e-27 -1.86562398e-09] [ 2.43477256e-09 -1.31784226e-27 1.86562398e-09] [-2.43477256e-09 1.31784226e-27 -1.86562398e-09] [-1.93882710e-09 -2.35264900e-27 4.84975291e-09] [ 1.93882710e-09 2.35264900e-27 -4.84975291e-09] [-1.93882710e-09 -2.35264900e-27 4.84975291e-09] [ 1.93882710e-09 2.35264900e-27 -4.84975291e-09] [ 4.31882850e-09 4.05260966e-28 -1.79854074e-09] [-4.31882850e-09 -4.05260966e-28 1.79854074e-09] [ 4.31882850e-09 4.05260966e-28 -1.79854074e-09] [-4.31882850e-09 -4.05260966e-28 1.79854074e-09] [-5.87148312e-10 -5.55384296e-09 -8.17874472e-11] [ 5.87148312e-10 -5.55384296e-09 8.17874472e-11] [-5.87148312e-10 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1.41776309e-10] [-1.96416514e-09 -1.58663094e-09 -1.41776309e-10] [-1.33168113e-09 2.36894856e-09 4.28091778e-10] [ 1.33168113e-09 2.36894856e-09 -4.28091778e-10] [-1.33168113e-09 2.36894856e-09 4.28091778e-10] [ 1.33168113e-09 2.36894856e-09 -4.28091778e-10] [ 1.33168113e-09 -2.36894856e-09 -4.28091778e-10] [-1.33168113e-09 -2.36894856e-09 4.28091778e-10] [ 1.33168113e-09 -2.36894856e-09 -4.28091778e-10] [-1.33168113e-09 -2.36894856e-09 4.28091778e-10] [-3.46177705e-09 2.40052943e-10 7.75999040e-10] [ 3.46177705e-09 2.40052943e-10 -7.75999040e-10] [-3.46177705e-09 2.40052943e-10 7.75999040e-10] [ 3.46177705e-09 2.40052943e-10 -7.75999040e-10] [ 3.46177705e-09 -2.40052943e-10 -7.75999040e-10] [-3.46177705e-09 -2.40052943e-10 7.75999040e-10] [ 3.46177705e-09 -2.40052943e-10 -7.75999040e-10] [-3.46177705e-09 -2.40052943e-10 7.75999040e-10] [ 1.68526466e-09 4.27082843e-09 -2.59726310e-09] [-1.68526466e-09 4.27082843e-09 2.59726310e-09] [ 1.68526466e-09 4.27082843e-09 -2.59726310e-09] 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-1.29208904e-09 -1.64210104e-09] [-5.46802031e-10 1.41213713e-09 2.47261527e-10] [ 5.46802031e-10 1.41213713e-09 -2.47261527e-10] [-5.46802031e-10 1.41213713e-09 2.47261527e-10] [ 5.46802031e-10 1.41213713e-09 -2.47261527e-10] [ 5.46802031e-10 -1.41213713e-09 -2.47261527e-10] [-5.46802031e-10 -1.41213713e-09 2.47261527e-10] [ 5.46802031e-10 -1.41213713e-09 -2.47261527e-10] [-5.46802031e-10 -1.41213713e-09 2.47261527e-10] [ 1.88949943e-09 3.33277666e-09 8.02861762e-10] [-1.88949943e-09 3.33277666e-09 -8.02861762e-10] [ 1.88949943e-09 3.33277666e-09 8.02861762e-10] [-1.88949943e-09 3.33277666e-09 -8.02861762e-10] [-1.88949943e-09 -3.33277666e-09 -8.02861762e-10] [ 1.88949943e-09 -3.33277666e-09 8.02861762e-10] [-1.88949943e-09 -3.33277666e-09 -8.02861762e-10] [ 1.88949943e-09 -3.33277666e-09 8.02861762e-10] [ 7.58503074e-10 2.34567626e-10 -2.66054361e-09] [-7.58503074e-10 2.34567626e-10 2.66054361e-09] [ 7.58503074e-10 2.34567626e-10 -2.66054361e-09] [-7.58503074e-10 2.34567626e-10 2.66054361e-09] [-7.58503074e-10 -2.34567626e-10 2.66054361e-09] [ 7.58503074e-10 -2.34567626e-10 -2.66054361e-09] [-7.58503074e-10 -2.34567626e-10 2.66054361e-09] [ 7.58503074e-10 -2.34567626e-10 -2.66054361e-09] [ 2.92277027e-10 3.33854232e-10 2.83941305e-09] [-2.92277027e-10 3.33854232e-10 -2.83941305e-09] [ 2.92277027e-10 3.33854232e-10 2.83941305e-09] [-2.92277027e-10 3.33854232e-10 -2.83941305e-09] [-2.92277027e-10 -3.33854232e-10 -2.83941305e-09] [ 2.92277027e-10 -3.33854232e-10 2.83941305e-09] [-2.92277027e-10 -3.33854232e-10 -2.83941305e-09] [ 2.92277027e-10 -3.33854232e-10 2.83941305e-09] [ 4.85048657e-10 -6.14825436e-10 7.99683488e-11] [-4.85048657e-10 -6.14825436e-10 -7.99683488e-11] [ 4.85048657e-10 -6.14825436e-10 7.99683488e-11] [-4.85048657e-10 -6.14825436e-10 -7.99683488e-11] [-4.85048657e-10 6.14825436e-10 -7.99683488e-11] [ 4.85048657e-10 6.14825436e-10 7.99683488e-11] [-4.85048657e-10 6.14825436e-10 -7.99683488e-11] [ 4.85048657e-10 6.14825436e-10 7.99683488e-11] [-1.10154610e-09 1.98331415e-09 2.13107464e-09] [ 1.10154610e-09 1.98331415e-09 -2.13107464e-09] [-1.10154610e-09 1.98331415e-09 2.13107464e-09] [ 1.10154610e-09 1.98331415e-09 -2.13107464e-09] [ 1.10154610e-09 -1.98331415e-09 -2.13107464e-09] [-1.10154610e-09 -1.98331415e-09 2.13107464e-09] [ 1.10154610e-09 -1.98331415e-09 -2.13107464e-09] [-1.10154610e-09 -1.98331415e-09 2.13107464e-09] [ 1.58189332e-09 2.36450673e-09 -2.42917136e-10] [-1.58189332e-09 2.36450673e-09 2.42917136e-10] [ 1.58189332e-09 2.36450673e-09 -2.42917136e-10] [-1.58189332e-09 2.36450673e-09 2.42917136e-10] [-1.58189332e-09 -2.36450673e-09 2.42917136e-10] [ 1.58189332e-09 -2.36450673e-09 -2.42917136e-10] [-1.58189332e-09 -2.36450673e-09 2.42917136e-10] [ 1.58189332e-09 -2.36450673e-09 -2.42917136e-10] [-8.59842174e-10 -1.95624718e-09 -1.49546467e-09] [ 8.59842174e-10 -1.95624718e-09 1.49546467e-09] [-8.59842174e-10 -1.95624718e-09 -1.49546467e-09] [ 8.59842174e-10 -1.95624718e-09 1.49546467e-09] [ 8.59842174e-10 1.95624718e-09 1.49546467e-09] [-8.59842174e-10 1.95624718e-09 -1.49546467e-09] [ 8.59842174e-10 1.95624718e-09 1.49546467e-09] [-8.59842174e-10 1.95624718e-09 -1.49546467e-09] [ 1.53050887e-10 -5.84260711e-10 1.41938486e-09] [-1.53050887e-10 -5.84260711e-10 -1.41938486e-09] [ 1.53050887e-10 -5.84260711e-10 1.41938486e-09] [-1.53050887e-10 -5.84260711e-10 -1.41938486e-09] [-1.53050887e-10 5.84260711e-10 -1.41938486e-09] [ 1.53050887e-10 5.84260711e-10 1.41938486e-09] [-1.53050887e-10 5.84260711e-10 -1.41938486e-09] [ 1.53050887e-10 5.84260711e-10 1.41938486e-09]] stress = [ 4.90874395e-12 -1.60683912e-11 -4.75008908e-11 3.56900347e-27 1.97979262e-12 7.64353300e-31] energy per atom = -7.62326173569041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0