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 14:42:57 -1278.361340 1.491349 BFGS: 1 14:42:57 -1279.235847 0.770936 BFGS: 2 14:42:58 -1279.716310 0.463954 BFGS: 3 14:42:58 -1279.848645 0.335374 BFGS: 4 14:42:59 -1279.918984 0.240912 BFGS: 5 14:42:59 -1279.944388 0.227495 BFGS: 6 14:42:59 -1279.968529 0.217796 BFGS: 7 14:43:00 -1279.985800 0.213143 BFGS: 8 14:43:00 -1280.005500 0.207940 BFGS: 9 14:43:01 -1280.025941 0.201686 BFGS: 10 14:43:01 -1280.049320 0.210544 BFGS: 11 14:43:01 -1280.074584 0.262623 BFGS: 12 14:43:02 -1280.102673 0.243238 BFGS: 13 14:43:03 -1280.130332 0.180959 BFGS: 14 14:43:03 -1280.156127 0.184087 BFGS: 15 14:43:04 -1280.179025 0.190079 BFGS: 16 14:43:05 -1280.197939 0.196622 BFGS: 17 14:43:06 -1280.213951 0.200875 BFGS: 18 14:43:07 -1280.229173 0.202154 BFGS: 19 14:43:08 -1280.242318 0.200244 BFGS: 20 14:43:08 -1280.255599 0.196083 BFGS: 21 14:43:09 -1280.269527 0.190682 BFGS: 22 14:43:10 -1280.282579 0.185641 BFGS: 23 14:43:11 -1280.295078 0.180808 BFGS: 24 14:43:12 -1280.306898 0.175777 BFGS: 25 14:43:14 -1280.318213 0.170251 BFGS: 26 14:43:15 -1280.329375 0.164197 BFGS: 27 14:43:16 -1280.340582 0.157697 BFGS: 28 14:43:16 -1280.351921 0.150751 BFGS: 29 14:43:16 -1280.363367 0.143420 BFGS: 30 14:43:17 -1280.374678 0.135876 BFGS: 31 14:43:17 -1280.385673 0.128265 BFGS: 32 14:43:18 -1280.396090 0.120836 BFGS: 33 14:43:18 -1280.405933 0.113483 BFGS: 34 14:43:18 -1280.415261 0.106184 BFGS: 35 14:43:19 -1280.423841 0.099166 BFGS: 36 14:43:19 -1280.431928 0.092206 BFGS: 37 14:43:19 -1280.439608 0.088198 BFGS: 38 14:43:19 -1280.446928 0.090651 BFGS: 39 14:43:20 -1280.453935 0.092430 BFGS: 40 14:43:20 -1280.460660 0.093530 BFGS: 41 14:43:20 -1280.467137 0.093967 BFGS: 42 14:43:20 -1280.473404 0.093756 BFGS: 43 14:43:21 -1280.479499 0.092912 BFGS: 44 14:43:21 -1280.485464 0.091442 BFGS: 45 14:43:21 -1280.491344 0.089350 BFGS: 46 14:43:21 -1280.497186 0.086627 BFGS: 47 14:43:22 -1280.503041 0.088711 BFGS: 48 14:43:22 -1280.508963 0.093328 BFGS: 49 14:43:22 -1280.515015 0.098144 BFGS: 50 14:43:22 -1280.521254 0.102780 BFGS: 51 14:43:23 -1280.527759 0.106490 BFGS: 52 14:43:23 -1280.534410 0.109101 BFGS: 53 14:43:23 -1280.541479 0.109898 BFGS: 54 14:43:23 -1280.549137 0.107917 BFGS: 55 14:43:24 -1280.557604 0.101446 BFGS: 56 14:43:24 -1280.567272 0.097385 BFGS: 57 14:43:24 -1280.578952 0.099806 BFGS: 58 14:43:24 -1280.586980 0.091500 BFGS: 59 14:43:24 -1280.597986 0.071542 BFGS: 60 14:43:24 -1280.604031 0.060710 BFGS: 61 14:43:25 -1280.607789 0.050783 BFGS: 62 14:43:25 -1280.612318 0.053808 BFGS: 63 14:43:25 -1280.614952 0.055522 BFGS: 64 14:43:25 -1280.617141 0.056835 BFGS: 65 14:43:25 -1280.619096 0.058004 BFGS: 66 14:43:26 -1280.620927 0.059159 BFGS: 67 14:43:26 -1280.622796 0.060405 BFGS: 68 14:43:26 -1280.625054 0.061933 BFGS: 69 14:43:26 -1280.627175 0.062952 BFGS: 70 14:43:26 -1280.629804 0.063600 BFGS: 71 14:43:26 -1280.631428 0.063452 BFGS: 72 14:43:27 -1280.632837 0.063234 BFGS: 73 14:43:27 -1280.634698 0.063282 BFGS: 74 14:43:27 -1280.637368 0.063913 BFGS: 75 14:43:27 -1280.639799 0.064585 BFGS: 76 14:43:27 -1280.641687 0.064954 BFGS: 77 14:43:27 -1280.643523 0.065013 BFGS: 78 14:43:28 -1280.645496 0.064661 BFGS: 79 14:43:28 -1280.647923 0.063625 BFGS: 80 14:43:28 -1280.650982 0.061721 BFGS: 81 14:43:28 -1280.653658 0.059905 BFGS: 82 14:43:28 -1280.656554 0.057340 BFGS: 83 14:43:28 -1280.658183 0.056216 BFGS: 84 14:43:29 -1280.659960 0.055752 BFGS: 85 14:43:29 -1280.661977 0.055794 BFGS: 86 14:43:29 -1280.664102 0.056310 BFGS: 87 14:43:29 -1280.665578 0.056897 BFGS: 88 14:43:29 -1280.666677 0.057141 BFGS: 89 14:43:29 -1280.667946 0.056855 BFGS: 90 14:43:30 -1280.669614 0.055676 BFGS: 91 14:43:30 -1280.671473 0.053289 BFGS: 92 14:43:30 -1280.673289 0.050064 BFGS: 93 14:43:30 -1280.675038 0.046482 BFGS: 94 14:43:30 -1280.676826 0.044193 BFGS: 95 14:43:30 -1280.678635 0.040632 BFGS: 96 14:43:31 -1280.680235 0.036856 BFGS: 97 14:43:31 -1280.681554 0.036156 BFGS: 98 14:43:31 -1280.682756 0.036410 BFGS: 99 14:43:31 -1280.684067 0.033939 BFGS: 100 14:43:31 -1280.685600 0.035648 BFGS: 101 14:43:31 -1280.687224 0.038407 BFGS: 102 14:43:32 -1280.688641 0.039583 BFGS: 103 14:43:32 -1280.689697 0.039794 BFGS: 104 14:43:32 -1280.690464 0.039072 BFGS: 105 14:43:32 -1280.691096 0.038268 BFGS: 106 14:43:32 -1280.691714 0.037925 BFGS: 107 14:43:32 -1280.692352 0.038166 BFGS: 108 14:43:32 -1280.693042 0.038755 BFGS: 109 14:43:33 -1280.693841 0.039113 BFGS: 110 14:43:33 -1280.694835 0.039064 BFGS: 111 14:43:33 -1280.696067 0.041365 BFGS: 112 14:43:33 -1280.697520 0.036070 BFGS: 113 14:43:33 -1280.698925 0.037086 BFGS: 114 14:43:34 -1280.700293 0.035895 BFGS: 115 14:43:34 -1280.701606 0.036766 BFGS: 116 14:43:34 -1280.702444 0.028787 BFGS: 117 14:43:34 -1280.703003 0.017460 BFGS: 118 14:43:34 -1280.703336 0.016065 BFGS: 119 14:43:35 -1280.703575 0.015823 BFGS: 120 14:43:35 -1280.703797 0.015507 BFGS: 121 14:43:35 -1280.704007 0.015336 BFGS: 122 14:43:35 -1280.704192 0.014655 BFGS: 123 14:43:36 -1280.704345 0.013746 BFGS: 124 14:43:36 -1280.704473 0.012911 BFGS: 125 14:43:36 -1280.704586 0.012302 BFGS: 126 14:43:36 -1280.704693 0.011896 BFGS: 127 14:43:37 -1280.704798 0.011556 BFGS: 128 14:43:37 -1280.704902 0.011113 BFGS: 129 14:43:37 -1280.705005 0.010963 BFGS: 130 14:43:37 -1280.705108 0.010576 BFGS: 131 14:43:37 -1280.705217 0.011284 BFGS: 132 14:43:38 -1280.705331 0.012298 BFGS: 133 14:43:38 -1280.705438 0.013064 BFGS: 134 14:43:38 -1280.705520 0.013498 BFGS: 135 14:43:39 -1280.705583 0.013691 BFGS: 136 14:43:39 -1280.705643 0.013758 BFGS: 137 14:43:39 -1280.705723 0.013674 BFGS: 138 14:43:40 -1280.705841 0.013234 BFGS: 139 14:43:40 -1280.706009 0.012096 BFGS: 140 14:43:40 -1280.706227 0.013016 BFGS: 141 14:43:40 -1280.706469 0.012902 BFGS: 142 14:43:41 -1280.706694 0.010911 BFGS: 143 14:43:41 -1280.706867 0.009665 BFGS: 144 14:43:41 -1280.706981 0.008490 BFGS: 145 14:43:42 -1280.707055 0.008185 BFGS: 146 14:43:42 -1280.707114 0.007816 BFGS: 147 14:43:42 -1280.707168 0.007724 BFGS: 148 14:43:42 -1280.707215 0.008705 BFGS: 149 14:43:43 -1280.707254 0.007632 BFGS: 150 14:43:43 -1280.707291 0.006199 BFGS: 151 14:43:43 -1280.707331 0.006063 BFGS: 152 14:43:44 -1280.707370 0.005435 BFGS: 153 14:43:44 -1280.707399 0.005580 BFGS: 154 14:43:45 -1280.707415 0.005599 BFGS: 155 14:43:45 -1280.707424 0.005557 BFGS: 156 14:43:45 -1280.707434 0.005470 BFGS: 157 14:43:45 -1280.707448 0.005300 BFGS: 158 14:43:46 -1280.707469 0.005691 BFGS: 159 14:43:46 -1280.707503 0.006892 BFGS: 160 14:43:46 -1280.707553 0.007148 BFGS: 161 14:43:47 -1280.707619 0.008762 BFGS: 162 14:43:47 -1280.707688 0.008784 BFGS: 163 14:43:47 -1280.707741 0.005851 BFGS: 164 14:43:47 -1280.707772 0.003755 BFGS: 165 14:43:48 -1280.707790 0.003044 BFGS: 166 14:43:48 -1280.707802 0.003115 BFGS: 167 14:43:48 -1280.707811 0.003067 BFGS: 168 14:43:49 -1280.707817 0.002971 BFGS: 169 14:43:49 -1280.707821 0.002907 BFGS: 170 14:43:50 -1280.707824 0.002898 BFGS: 171 14:43:50 -1280.707826 0.002944 BFGS: 172 14:43:50 -1280.707829 0.003017 BFGS: 173 14:43:51 -1280.707830 0.003072 BFGS: 174 14:43:51 -1280.707832 0.003095 BFGS: 175 14:43:52 -1280.707835 0.003075 BFGS: 176 14:43:52 -1280.707839 0.002984 BFGS: 177 14:43:53 -1280.707846 0.002798 BFGS: 178 14:43:53 -1280.707856 0.002862 BFGS: 179 14:43:53 -1280.707869 0.003900 BFGS: 180 14:43:54 -1280.707887 0.005934 BFGS: 181 14:43:54 -1280.707912 0.007500 BFGS: 182 14:43:55 -1280.707938 0.006919 BFGS: 183 14:43:55 -1280.707955 0.004178 BFGS: 184 14:43:56 -1280.707964 0.002803 BFGS: 185 14:43:56 -1280.707968 0.001477 BFGS: 186 14:43:56 -1280.707970 0.001017 BFGS: 187 14:43:57 -1280.707971 0.000678 BFGS: 188 14:43:57 -1280.707971 0.000430 BFGS: 189 14:43:58 -1280.707971 0.000322 BFGS: 190 14:43:58 -1280.707971 0.000242 BFGS: 191 14:43:59 -1280.707972 0.000175 BFGS: 192 14:43:59 -1280.707972 0.000132 BFGS: 193 14:43:59 -1280.707972 0.000071 BFGS: 194 14:44:00 -1280.707972 0.000054 BFGS: 195 14:44:00 -1280.707972 0.000028 BFGS: 196 14:44:00 -1280.707972 0.000020 BFGS: 197 14:44:00 -1280.707972 0.000011 BFGS: 198 14:44:01 -1280.707972 0.000006 BFGS: 199 14:44:01 -1280.707972 0.000004 BFGS: 200 14:44:01 -1280.707972 0.000002 BFGS: 201 14:44:02 -1280.707972 0.000001 BFGS: 202 14:44:02 -1280.707972 0.000000 BFGS: 203 14:44:02 -1280.707972 0.000000 BFGS: 204 14:44:03 -1280.707972 0.000000 BFGS: 205 14:44:03 -1280.707972 0.000000 BFGS: 206 14:44:03 -1280.707972 0.000000 BFGS: 207 14:44:03 -1280.707972 0.000000 BFGS: 208 14:44:04 -1280.707972 0.000000 BFGS: 209 14:44:04 -1280.707972 0.000000 Minimization converged after 209 steps. Maximum force component: 7.923010308475156e-09 eV/Angstrom Maximum stress component: 4.7502210781104804e-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 0.00000000e+00 5.89904657e-01] [9.26466916e-02 2.63839351e-34 4.10095343e-01] [4.07353308e-01 5.00000000e-01 5.89904657e-01] [5.92646692e-01 5.00000000e-01 4.10095343e-01] [2.35618703e-01 1.83540418e-34 3.63038007e-01] [7.64381297e-01 2.52368074e-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 4.58851044e-35 3.09224032e-01] [1.44730936e-01 5.00000000e-01 6.90775968e-01] [8.55269064e-01 5.00000000e-01 3.09224032e-01] [1.93509221e-01 7.80046776e-34 8.41967812e-01] [8.06490779e-01 0.00000000e+00 1.58032188e-01] [6.93509221e-01 5.00000000e-01 8.41967812e-01] [3.06490779e-01 5.00000000e-01 1.58032188e-01] [4.19148703e-01 8.48874432e-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 0.00000000e+00 6.54081459e-02] [1.46543746e-01 4.58851044e-34 9.34591854e-01] [3.53456254e-01 5.00000000e-01 6.54081459e-02] [6.46543746e-01 5.00000000e-01 9.34591854e-01] [9.13234292e-01 7.34161671e-34 4.63462651e-01] [8.67657082e-02 2.52368074e-34 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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3.14315037e-01 9.68625846e-01] [3.25923661e-01 3.14315037e-01 3.13741537e-02]] cellpar = Cell([[30.452588330873912, 8.100380448458104e-19, 0.21149484857809941], [2.4306902445194375e-19, 8.39457583388141, 1.3431013440600652e-18], [-26.92633929616849, 1.1914395529559035e-18, 11.71858395643719]]) forces = [[ 4.52639928e-29 -3.00872739e-49 -9.07749273e-30] [ 9.60914256e-29 2.55602938e-48 6.67360071e-31] [ 5.08274328e-29 2.85690212e-48 9.74485280e-30] [-1.61840082e-29 1.24165363e-30 -1.42001792e-29] [-1.66931038e-09 4.13572265e-28 2.84657669e-09] [ 1.66931038e-09 -4.13572265e-28 -2.84657669e-09] [-1.66931038e-09 4.13572265e-28 2.84657669e-09] [ 1.66931038e-09 -4.13572265e-28 -2.84657669e-09] [-4.00530352e-09 -1.37161893e-27 -7.92301031e-09] [ 4.00530352e-09 1.37161893e-27 7.92301031e-09] [-4.00530352e-09 -1.37161893e-27 -7.92301031e-09] [ 4.00530352e-09 1.37161893e-27 7.92301031e-09] [ 5.02142422e-09 7.59629757e-28 3.94203620e-09] [-5.02142422e-09 -7.59629757e-28 -3.94203620e-09] [ 5.02142422e-09 7.59629757e-28 3.94203620e-09] [-5.02142422e-09 -7.59629757e-28 -3.94203620e-09] [ 3.48053638e-09 -1.10636318e-27 -7.45829540e-09] [-3.48053638e-09 1.10636318e-27 7.45829540e-09] [ 3.48053638e-09 -1.10636318e-27 -7.45829540e-09] [-3.48053638e-09 1.10636318e-27 7.45829540e-09] [ 2.43476148e-09 3.60982891e-28 1.86557089e-09] [-2.43476148e-09 -3.60982891e-28 -1.86557089e-09] [ 2.43476148e-09 3.60982891e-28 1.86557089e-09] [-2.43476148e-09 -3.60982891e-28 -1.86557089e-09] [-1.93887742e-09 7.27687093e-28 4.84980591e-09] [ 1.93887742e-09 -7.27687093e-28 -4.84980591e-09] [-1.93887742e-09 7.27687093e-28 4.84980591e-09] [ 1.93887742e-09 -7.27687093e-28 -4.84980591e-09] [ 4.31880009e-09 -1.78108443e-28 -1.79850971e-09] [-4.31880009e-09 1.78108443e-28 1.79850971e-09] [ 4.31880009e-09 -1.78108443e-28 -1.79850971e-09] [-4.31880009e-09 1.78108443e-28 1.79850971e-09] [-5.86801157e-10 -5.55395544e-09 -8.15146105e-11] [ 5.86801157e-10 -5.55395544e-09 8.15146105e-11] [-5.86801157e-10 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1.41936621e-10] [-1.96407820e-09 -1.58658353e-09 -1.41936621e-10] [-1.33090470e-09 2.36918947e-09 4.27013691e-10] [ 1.33090470e-09 2.36918947e-09 -4.27013691e-10] [-1.33090470e-09 2.36918947e-09 4.27013691e-10] [ 1.33090470e-09 2.36918947e-09 -4.27013691e-10] [ 1.33090470e-09 -2.36918947e-09 -4.27013691e-10] [-1.33090470e-09 -2.36918947e-09 4.27013691e-10] [ 1.33090470e-09 -2.36918947e-09 -4.27013691e-10] [-1.33090470e-09 -2.36918947e-09 4.27013691e-10] [-3.46194958e-09 2.40059625e-10 7.75909209e-10] [ 3.46194958e-09 2.40059625e-10 -7.75909209e-10] [-3.46194958e-09 2.40059625e-10 7.75909209e-10] [ 3.46194958e-09 2.40059625e-10 -7.75909209e-10] [ 3.46194958e-09 -2.40059625e-10 -7.75909209e-10] [-3.46194958e-09 -2.40059625e-10 7.75909209e-10] [ 3.46194958e-09 -2.40059625e-10 -7.75909209e-10] [-3.46194958e-09 -2.40059625e-10 7.75909209e-10] [ 1.68508581e-09 4.27087801e-09 -2.59721341e-09] [-1.68508581e-09 4.27087801e-09 2.59721341e-09] [ 1.68508581e-09 4.27087801e-09 -2.59721341e-09] 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-1.29198099e-09 -1.64204069e-09] [-5.46851762e-10 1.41214115e-09 2.47219765e-10] [ 5.46851762e-10 1.41214115e-09 -2.47219765e-10] [-5.46851762e-10 1.41214115e-09 2.47219765e-10] [ 5.46851762e-10 1.41214115e-09 -2.47219765e-10] [ 5.46851762e-10 -1.41214115e-09 -2.47219765e-10] [-5.46851762e-10 -1.41214115e-09 2.47219765e-10] [ 5.46851762e-10 -1.41214115e-09 -2.47219765e-10] [-5.46851762e-10 -1.41214115e-09 2.47219765e-10] [ 1.89008343e-09 3.33273969e-09 8.03303316e-10] [-1.89008343e-09 3.33273969e-09 -8.03303316e-10] [ 1.89008343e-09 3.33273969e-09 8.03303316e-10] [-1.89008343e-09 3.33273969e-09 -8.03303316e-10] [-1.89008343e-09 -3.33273969e-09 -8.03303316e-10] [ 1.89008343e-09 -3.33273969e-09 8.03303316e-10] [-1.89008343e-09 -3.33273969e-09 -8.03303316e-10] [ 1.89008343e-09 -3.33273969e-09 8.03303316e-10] [ 7.58595393e-10 2.34537303e-10 -2.66068196e-09] [-7.58595393e-10 2.34537303e-10 2.66068196e-09] [ 7.58595393e-10 2.34537303e-10 -2.66068196e-09] [-7.58595393e-10 2.34537303e-10 2.66068196e-09] [-7.58595393e-10 -2.34537303e-10 2.66068196e-09] [ 7.58595393e-10 -2.34537303e-10 -2.66068196e-09] [-7.58595393e-10 -2.34537303e-10 2.66068196e-09] [ 7.58595393e-10 -2.34537303e-10 -2.66068196e-09] [ 2.91910361e-10 3.33922549e-10 2.83923141e-09] [-2.91910361e-10 3.33922549e-10 -2.83923141e-09] [ 2.91910361e-10 3.33922549e-10 2.83923141e-09] [-2.91910361e-10 3.33922549e-10 -2.83923141e-09] [-2.91910361e-10 -3.33922549e-10 -2.83923141e-09] [ 2.91910361e-10 -3.33922549e-10 2.83923141e-09] [-2.91910361e-10 -3.33922549e-10 -2.83923141e-09] [ 2.91910361e-10 -3.33922549e-10 2.83923141e-09] [ 4.84997743e-10 -6.14646372e-10 7.98869582e-11] [-4.84997743e-10 -6.14646372e-10 -7.98869582e-11] [ 4.84997743e-10 -6.14646372e-10 7.98869582e-11] [-4.84997743e-10 -6.14646372e-10 -7.98869582e-11] [-4.84997743e-10 6.14646372e-10 -7.98869582e-11] [ 4.84997743e-10 6.14646372e-10 7.98869582e-11] [-4.84997743e-10 6.14646372e-10 -7.98869582e-11] [ 4.84997743e-10 6.14646372e-10 7.98869582e-11] [-1.10137800e-09 1.98330835e-09 2.13114262e-09] [ 1.10137800e-09 1.98330835e-09 -2.13114262e-09] [-1.10137800e-09 1.98330835e-09 2.13114262e-09] [ 1.10137800e-09 1.98330835e-09 -2.13114262e-09] [ 1.10137800e-09 -1.98330835e-09 -2.13114262e-09] [-1.10137800e-09 -1.98330835e-09 2.13114262e-09] [ 1.10137800e-09 -1.98330835e-09 -2.13114262e-09] [-1.10137800e-09 -1.98330835e-09 2.13114262e-09] [ 1.58173882e-09 2.36444128e-09 -2.42899433e-10] [-1.58173882e-09 2.36444128e-09 2.42899433e-10] [ 1.58173882e-09 2.36444128e-09 -2.42899433e-10] [-1.58173882e-09 2.36444128e-09 2.42899433e-10] [-1.58173882e-09 -2.36444128e-09 2.42899433e-10] [ 1.58173882e-09 -2.36444128e-09 -2.42899433e-10] [-1.58173882e-09 -2.36444128e-09 2.42899433e-10] [ 1.58173882e-09 -2.36444128e-09 -2.42899433e-10] [-8.59747359e-10 -1.95626775e-09 -1.49540713e-09] [ 8.59747359e-10 -1.95626775e-09 1.49540713e-09] [-8.59747359e-10 -1.95626775e-09 -1.49540713e-09] [ 8.59747359e-10 -1.95626775e-09 1.49540713e-09] [ 8.59747359e-10 1.95626775e-09 1.49540713e-09] [-8.59747359e-10 1.95626775e-09 -1.49540713e-09] [ 8.59747359e-10 1.95626775e-09 1.49540713e-09] [-8.59747359e-10 1.95626775e-09 -1.49540713e-09] [ 1.52146148e-10 -5.84252615e-10 1.42009485e-09] [-1.52146148e-10 -5.84252615e-10 -1.42009485e-09] [ 1.52146148e-10 -5.84252615e-10 1.42009485e-09] [-1.52146148e-10 -5.84252615e-10 -1.42009485e-09] [-1.52146148e-10 5.84252615e-10 -1.42009485e-09] [ 1.52146148e-10 5.84252615e-10 1.42009485e-09] [-1.52146148e-10 5.84252615e-10 -1.42009485e-09] [ 1.52146148e-10 5.84252615e-10 1.42009485e-09]] stress = [ 4.90852709e-12 -1.60676886e-11 -4.75022108e-11 -2.34629085e-31 1.98161626e-12 -1.62410406e-31] energy per atom = -7.623261735690399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0