element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 15:52:00 -524.237948 2.774106 BFGS: 1 15:52:01 -526.820619 1.341250 BFGS: 2 15:52:01 -527.427462 0.364493 BFGS: 3 15:52:01 -527.468632 0.285756 BFGS: 4 15:52:01 -527.514213 0.197491 BFGS: 5 15:52:02 -527.550023 0.214835 BFGS: 6 15:52:02 -527.573606 0.177938 BFGS: 7 15:52:02 -527.601490 0.185146 BFGS: 8 15:52:02 -527.644309 0.278966 BFGS: 9 15:52:02 -527.715491 0.386231 BFGS: 10 15:52:02 -527.795835 0.376014 BFGS: 11 15:52:02 -527.868169 0.309576 BFGS: 12 15:52:02 -527.927808 0.267127 BFGS: 13 15:52:02 -527.978398 0.284517 BFGS: 14 15:52:02 -528.047927 0.341670 BFGS: 15 15:52:02 -528.123401 0.405652 BFGS: 16 15:52:02 -528.200642 0.422669 BFGS: 17 15:52:02 -528.275715 0.407256 BFGS: 18 15:52:02 -528.346083 0.371306 BFGS: 19 15:52:02 -528.410132 0.322747 BFGS: 20 15:52:02 -528.466858 0.310675 BFGS: 21 15:52:03 -528.515561 0.302148 BFGS: 22 15:52:03 -528.555653 0.289342 BFGS: 23 15:52:04 -528.586558 0.271880 BFGS: 24 15:52:04 -528.607771 0.248878 BFGS: 25 15:52:04 -528.618609 0.226966 BFGS: 26 15:52:04 -528.626398 0.212875 BFGS: 27 15:52:05 -528.641280 0.190372 BFGS: 28 15:52:06 -528.649928 0.194161 BFGS: 29 15:52:07 -528.656358 0.191536 BFGS: 30 15:52:09 -528.661708 0.181828 BFGS: 31 15:52:09 -528.669071 0.161134 BFGS: 32 15:52:09 -528.678946 0.129214 BFGS: 33 15:52:10 -528.689317 0.127093 BFGS: 34 15:52:12 -528.699894 0.105870 BFGS: 35 15:52:13 -528.709907 0.088883 BFGS: 36 15:52:13 -528.718191 0.086606 BFGS: 37 15:52:14 -528.723065 0.086354 BFGS: 38 15:52:16 -528.729049 0.066311 BFGS: 39 15:52:17 -528.732870 0.067033 BFGS: 40 15:52:18 -528.735247 0.068620 BFGS: 41 15:52:19 -528.736300 0.069645 BFGS: 42 15:52:20 -528.736899 0.070990 BFGS: 43 15:52:20 -528.737343 0.072385 BFGS: 44 15:52:21 -528.737820 0.073457 BFGS: 45 15:52:22 -528.738474 0.073645 BFGS: 46 15:52:23 -528.739589 0.071949 BFGS: 47 15:52:24 -528.741616 0.066356 BFGS: 48 15:52:24 -528.744697 0.071099 BFGS: 49 15:52:25 -528.747998 0.069088 BFGS: 50 15:52:26 -528.751138 0.041469 BFGS: 51 15:52:27 -528.752596 0.039554 BFGS: 52 15:52:28 -528.753440 0.046685 BFGS: 53 15:52:28 -528.754429 0.050118 BFGS: 54 15:52:29 -528.755680 0.045595 BFGS: 55 15:52:30 -528.757175 0.046599 BFGS: 56 15:52:30 -528.758398 0.044660 BFGS: 57 15:52:30 -528.759226 0.037105 BFGS: 58 15:52:31 -528.759850 0.029446 BFGS: 59 15:52:31 -528.760450 0.021939 BFGS: 60 15:52:32 -528.760930 0.017377 BFGS: 61 15:52:33 -528.761175 0.013307 BFGS: 62 15:52:34 -528.761255 0.012701 BFGS: 63 15:52:34 -528.761287 0.012837 BFGS: 64 15:52:35 -528.761313 0.012855 BFGS: 65 15:52:36 -528.761350 0.013280 BFGS: 66 15:52:36 -528.761405 0.013532 BFGS: 67 15:52:37 -528.761480 0.013715 BFGS: 68 15:52:38 -528.761572 0.016125 BFGS: 69 15:52:38 -528.761701 0.017517 BFGS: 70 15:52:39 -528.761924 0.018278 BFGS: 71 15:52:40 -528.762352 0.022910 BFGS: 72 15:52:41 -528.763093 0.028344 BFGS: 73 15:52:42 -528.764036 0.029459 BFGS: 74 15:52:43 -528.764807 0.018417 BFGS: 75 15:52:44 -528.765118 0.010424 BFGS: 76 15:52:44 -528.765186 0.007945 BFGS: 77 15:52:45 -528.765237 0.008152 BFGS: 78 15:52:46 -528.765305 0.007252 BFGS: 79 15:52:47 -528.765378 0.007443 BFGS: 80 15:52:48 -528.765441 0.007260 BFGS: 81 15:52:50 -528.765483 0.006011 BFGS: 82 15:52:52 -528.765510 0.005573 BFGS: 83 15:52:53 -528.765527 0.004783 BFGS: 84 15:52:54 -528.765538 0.004080 BFGS: 85 15:52:55 -528.765546 0.002235 BFGS: 86 15:52:55 -528.765550 0.001252 BFGS: 87 15:52:56 -528.765552 0.000851 BFGS: 88 15:52:57 -528.765552 0.000904 BFGS: 89 15:52:57 -528.765553 0.000928 BFGS: 90 15:52:58 -528.765553 0.000934 BFGS: 91 15:52:59 -528.765553 0.000920 BFGS: 92 15:53:00 -528.765553 0.000889 BFGS: 93 15:53:00 -528.765553 0.000850 BFGS: 94 15:53:01 -528.765553 0.000806 BFGS: 95 15:53:01 -528.765554 0.000744 BFGS: 96 15:53:02 -528.765554 0.001174 BFGS: 97 15:53:02 -528.765556 0.001816 BFGS: 98 15:53:03 -528.765558 0.002145 BFGS: 99 15:53:03 -528.765560 0.001660 BFGS: 100 15:53:04 -528.765561 0.000743 BFGS: 101 15:53:05 -528.765561 0.000438 BFGS: 102 15:53:06 -528.765561 0.000324 BFGS: 103 15:53:07 -528.765561 0.000135 BFGS: 104 15:53:08 -528.765561 0.000089 BFGS: 105 15:53:09 -528.765561 0.000086 BFGS: 106 15:53:10 -528.765561 0.000072 BFGS: 107 15:53:10 -528.765561 0.000069 BFGS: 108 15:53:11 -528.765561 0.000068 BFGS: 109 15:53:12 -528.765561 0.000089 BFGS: 110 15:53:13 -528.765561 0.000096 BFGS: 111 15:53:13 -528.765561 0.000084 BFGS: 112 15:53:13 -528.765561 0.000055 BFGS: 113 15:53:13 -528.765561 0.000042 BFGS: 114 15:53:14 -528.765561 0.000034 BFGS: 115 15:53:14 -528.765561 0.000042 BFGS: 116 15:53:14 -528.765561 0.000051 BFGS: 117 15:53:15 -528.765561 0.000062 BFGS: 118 15:53:16 -528.765562 0.000087 BFGS: 119 15:53:17 -528.765562 0.000115 BFGS: 120 15:53:18 -528.765562 0.000144 BFGS: 121 15:53:19 -528.765562 0.000130 BFGS: 122 15:53:20 -528.765562 0.000086 BFGS: 123 15:53:21 -528.765562 0.000067 BFGS: 124 15:53:23 -528.765562 0.000062 BFGS: 125 15:53:24 -528.765562 0.000038 BFGS: 126 15:53:25 -528.765562 0.000021 BFGS: 127 15:53:26 -528.765562 0.000011 BFGS: 128 15:53:26 -528.765562 0.000004 BFGS: 129 15:53:27 -528.765562 0.000002 BFGS: 130 15:53:27 -528.765562 0.000002 BFGS: 131 15:53:29 -528.765562 0.000001 BFGS: 132 15:53:30 -528.765562 0.000001 BFGS: 133 15:53:30 -528.765562 0.000000 BFGS: 134 15:53:31 -528.765562 0.000000 BFGS: 135 15:53:32 -528.765562 0.000000 BFGS: 136 15:53:33 -528.765562 0.000000 BFGS: 137 15:53:33 -528.765562 0.000000 BFGS: 138 15:53:34 -528.765562 0.000000 BFGS: 139 15:53:35 -528.765562 0.000000 BFGS: 140 15:53:36 -528.765562 0.000000 BFGS: 141 15:53:37 -528.765562 0.000000 BFGS: 142 15:53:37 -528.765562 0.000000 BFGS: 143 15:53:38 -528.765562 0.000000 BFGS: 144 15:53:39 -528.765562 0.000000 BFGS: 145 15:53:39 -528.765562 0.000000 BFGS: 146 15:53:40 -528.765562 0.000000 BFGS: 147 15:53:41 -528.765562 0.000000 BFGS: 148 15:53:42 -528.765562 0.000000 BFGS: 149 15:53:43 -528.765562 0.000000 BFGS: 150 15:53:43 -528.765562 0.000000 BFGS: 151 15:53:44 -528.765562 0.000000 BFGS: 152 15:53:44 -528.765562 0.000000 BFGS: 153 15:53:44 -528.765562 0.000000 BFGS: 154 15:53:45 -528.765562 0.000000 BFGS: 155 15:53:46 -528.765562 0.000000 BFGS: 156 15:53:47 -528.765562 0.000000 BFGS: 157 15:53:48 -528.765562 0.000000 BFGS: 158 15:53:49 -528.765562 0.000000 BFGS: 159 15:53:50 -528.765562 0.000000 BFGS: 160 15:53:50 -528.765562 0.000000 BFGS: 161 15:53:51 -528.765562 0.000000 BFGS: 162 15:53:51 -528.765562 0.000000 BFGS: 163 15:53:51 -528.765562 0.000000 BFGS: 164 15:53:51 -528.765562 0.000000 BFGS: 165 15:53:51 -528.765562 0.000000 BFGS: 166 15:53:52 -528.765562 0.000000 BFGS: 167 15:53:52 -528.765562 0.000000 BFGS: 168 15:53:52 -528.765562 0.000000 BFGS: 169 15:53:52 -528.765562 0.000000 BFGS: 170 15:53:52 -528.765562 0.000000 BFGS: 171 15:53:52 -528.765562 0.000000 BFGS: 172 15:53:53 -528.765562 0.000000 BFGS: 173 15:53:53 -528.765562 0.000000 BFGS: 174 15:53:53 -528.765562 0.000000 BFGS: 175 15:53:53 -528.765562 0.000000 BFGS: 176 15:53:54 -528.765562 0.000000 BFGS: 177 15:53:54 -528.765562 0.000000 BFGS: 178 15:53:55 -528.765562 0.000000 BFGS: 179 15:53:55 -528.765562 0.000000 BFGS: 180 15:53:55 -528.765562 0.000000 BFGS: 181 15:53:56 -528.765562 0.000000 BFGS: 182 15:53:57 -528.765562 0.000000 BFGS: 183 15:53:57 -528.765562 0.000000 BFGS: 184 15:53:58 -528.765562 0.000000 BFGS: 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235 15:54:27 -528.765562 0.000000 BFGS: 236 15:54:27 -528.765562 0.000000 BFGS: 237 15:54:27 -528.765562 0.000000 BFGS: 238 15:54:27 -528.765562 0.000000 BFGS: 239 15:54:27 -528.765562 0.000000 BFGS: 240 15:54:28 -528.765562 0.000000 BFGS: 241 15:54:28 -528.765562 0.000000 BFGS: 242 15:54:28 -528.765562 0.000000 BFGS: 243 15:54:28 -528.765562 0.000000 BFGS: 244 15:54:28 -528.765562 0.000000 BFGS: 245 15:54:29 -528.765562 0.000000 BFGS: 246 15:54:29 -528.765562 0.000000 BFGS: 247 15:54:29 -528.765562 0.000000 BFGS: 248 15:54:29 -528.765562 0.000000 BFGS: 249 15:54:29 -528.765562 0.000000 BFGS: 250 15:54:29 -528.765562 0.000000 BFGS: 251 15:54:29 -528.765562 0.000000 BFGS: 252 15:54:29 -528.765562 0.000000 BFGS: 253 15:54:29 -528.765562 0.000000 BFGS: 254 15:54:30 -528.765562 0.000000 BFGS: 255 15:54:30 -528.765562 0.000000 BFGS: 256 15:54:30 -528.765562 0.000000 BFGS: 257 15:54:30 -528.765562 0.000000 BFGS: 258 15:54:30 -528.765562 0.000000 BFGS: 259 15:54:30 -528.765562 0.000000 BFGS: 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Maximum force component: 3.5151886956796845e-10 eV/Angstrom Maximum stress component: 3.2269427134611066e-10 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 = [[2.50000000e-01 2.29579657e-01 7.50000000e-01] [7.50000000e-01 2.29579657e-01 2.50000000e-01] [7.50000000e-01 7.29579657e-01 7.50000000e-01] [2.50000000e-01 7.29579657e-01 2.50000000e-01] [3.02289829e-01 7.27101706e-02 8.54579658e-01] [6.97710171e-01 7.27101706e-02 1.45420342e-01] [8.02289829e-01 5.72710171e-01 8.54579658e-01] [1.97710171e-01 5.72710171e-01 1.45420342e-01] [6.97710171e-01 9.27289828e-01 3.54579658e-01] 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[6.97710171e-01 5.72710171e-01 6.45420342e-01] [3.02289829e-01 5.72710171e-01 3.54579658e-01] [8.02289829e-01 9.27289828e-01 1.45420342e-01] [1.97710171e-01 9.27289828e-01 8.54579658e-01] [3.02289829e-01 4.27289828e-01 1.45420342e-01] [6.97710171e-01 4.27289828e-01 8.54579658e-01] [2.70420342e-01 2.50000000e-01 1.00000000e+00] [7.29579658e-01 2.50000000e-01 1.04444675e-10] [7.70420342e-01 7.50000000e-01 1.00000000e+00] [2.29579658e-01 7.50000000e-01 1.04448672e-10] [7.29579658e-01 7.50000000e-01 5.00000000e-01] [2.70420342e-01 7.50000000e-01 5.00000000e-01] [2.29579658e-01 2.50000000e-01 5.00000000e-01] [7.70420342e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.70420342e-01 2.50000000e-01] [2.50000000e-01 7.70420342e-01 7.50000000e-01] [2.50000000e-01 2.70420342e-01 2.50000000e-01] [7.50000000e-01 2.70420342e-01 7.50000000e-01] [2.26502412e-19 7.49999999e-01 1.00000000e+00] [5.00000000e-01 2.49999999e-01 1.00000000e+00] [8.52980176e-18 2.49999999e-01 5.00000000e-01] [5.00000000e-01 7.49999999e-01 5.00000000e-01] [7.50000000e-01 9.99999999e-01 2.50000000e-01] [2.50000000e-01 9.99999999e-01 7.50000000e-01] [2.50000000e-01 4.99999999e-01 2.50000000e-01] [7.50000000e-01 4.99999999e-01 7.50000000e-01] [3.12500000e-01 3.12499999e-01 1.25000000e-01] [6.87500000e-01 3.12499999e-01 8.75000000e-01] [8.12500000e-01 8.12499999e-01 1.25000000e-01] [1.87500000e-01 8.12499999e-01 8.75000000e-01] [6.87500000e-01 6.87500000e-01 6.25000000e-01] [3.12500000e-01 6.87500000e-01 3.75000000e-01] [1.87500000e-01 1.87500000e-01 6.25000000e-01] [8.12500000e-01 1.87500000e-01 3.75000000e-01] [6.87500000e-01 8.12499999e-01 3.75000000e-01] [3.12500000e-01 8.12499999e-01 6.25000000e-01] [1.87500000e-01 3.12499999e-01 3.75000000e-01] [8.12500000e-01 3.12499999e-01 6.25000000e-01] [3.12500000e-01 1.87500000e-01 8.75000000e-01] [6.87500000e-01 1.87500000e-01 1.25000000e-01] [8.12500000e-01 6.87500000e-01 8.75000000e-01] [1.87500000e-01 6.87500000e-01 1.25000000e-01]] cellpar = Cell([[13.929720844247793, 4.332204982563849e-20, -0.012293043329735466], [4.32030321716053e-20, 13.929726250604922, 5.8314240589454266e-18], [0.008692515010894172, 4.174487220329038e-18, 9.8498000625471]]) forces = [[-3.88916083e-11 -1.30800774e-10 -1.33082869e-12] [ 3.88916083e-11 -1.30800774e-10 1.33082869e-12] [-3.88916083e-11 -1.30800774e-10 -1.33082869e-12] [ 3.88916083e-11 -1.30800774e-10 1.33082869e-12] [-1.54859796e-10 -3.74153868e-11 2.69463627e-10] [ 1.54859796e-10 -3.74153868e-11 -2.69463627e-10] [-1.54859796e-10 -3.74153868e-11 2.69463627e-10] [ 1.54859796e-10 -3.74153868e-11 -2.69463627e-10] [ 1.06053155e-10 -1.19021244e-10 -7.25776984e-11] [-1.06053155e-10 -1.19021244e-10 7.25776984e-11] [ 1.06053155e-10 -1.19021244e-10 -7.25776984e-11] [-1.06053155e-10 -1.19021244e-10 7.25776984e-11] [ 8.18839030e-11 9.49782059e-11 -1.42523949e-10] [-8.18839030e-11 9.49782059e-11 1.42523949e-10] [ 8.18839030e-11 9.49782059e-11 -1.42523949e-10] [-8.18839030e-11 9.49782059e-11 1.42523949e-10] [ 1.21102757e-10 3.38192092e-10 -3.50691184e-11] [-1.21102757e-10 3.38192092e-10 3.50691184e-11] [ 1.21102757e-10 3.38192092e-10 -3.50691184e-11] [-1.21102757e-10 3.38192092e-10 3.50691184e-11] [-8.83200949e-11 8.38379158e-11 1.38461649e-10] [ 8.83200949e-11 8.38379158e-11 -1.38461649e-10] [-8.83200949e-11 8.38379158e-11 1.38461649e-10] [ 8.83200949e-11 8.38379158e-11 -1.38461649e-10] [-1.08646795e-10 2.95999196e-10 6.43493693e-11] [ 1.08646795e-10 2.95999196e-10 -6.43493693e-11] [-1.08646795e-10 2.95999196e-10 6.43493693e-11] [ 1.08646795e-10 2.95999196e-10 -6.43493693e-11] [ 1.28613359e-10 -2.29927605e-11 -2.79180401e-10] [-1.28613359e-10 -2.29927605e-11 2.79180401e-10] [ 1.28613359e-10 -2.29927605e-11 -2.79180401e-10] [-1.28613359e-10 -2.29927605e-11 2.79180401e-10] [-8.52672582e-11 -9.91380381e-11 9.30187261e-11] [ 8.52672582e-11 -9.91380381e-11 -9.30187261e-11] [-8.52672582e-11 -9.91380381e-11 9.30187261e-11] [ 8.52672582e-11 -9.91380381e-11 -9.30187261e-11] [-8.76083927e-11 -2.80093379e-10 1.62627254e-10] [ 8.76083927e-11 -2.80093379e-10 -1.62627254e-10] [-8.76083927e-11 -2.80093379e-10 1.62627254e-10] [ 8.76083927e-11 -2.80093379e-10 -1.62627254e-10] [ 1.39008372e-10 -2.48281990e-10 -1.45943716e-10] [-1.39008372e-10 -2.48281990e-10 1.45943716e-10] [ 1.39008372e-10 -2.48281990e-10 -1.45943716e-10] [-1.39008372e-10 -2.48281990e-10 1.45943716e-10] [-3.62929347e-11 1.30692047e-10 2.66485422e-12] [ 3.62929347e-11 1.30692047e-10 -2.66485422e-12] [-3.62929347e-11 1.30692047e-10 2.66485422e-12] [ 3.62929347e-11 1.30692047e-10 -2.66485422e-12] [ 1.09023543e-30 3.51518870e-10 1.47156919e-28] [ 1.09023543e-30 3.51518870e-10 1.47156919e-28] [ 1.06262469e-30 3.42616486e-10 1.43430099e-28] [ 1.06262469e-30 3.42616486e-10 1.43430099e-28] [ 1.79882160e-11 -8.63388111e-11 1.45391965e-11] [-1.79882160e-11 -8.63388111e-11 -1.45391965e-11] [ 1.79882160e-11 -8.63388111e-11 1.45391965e-11] [-1.79882160e-11 -8.63388111e-11 -1.45391965e-11] [-1.47578211e-11 1.85912397e-12 8.83665494e-11] [ 1.47578211e-11 1.85912397e-12 -8.83665494e-11] [-1.47578211e-11 1.85912397e-12 8.83665494e-11] [ 1.47578211e-11 1.85912397e-12 -8.83665494e-11] [ 1.31980954e-10 -1.19265535e-10 -2.36506453e-10] [-1.31980954e-10 -1.19265535e-10 2.36506453e-10] [ 1.31980954e-10 -1.19265535e-10 -2.36506453e-10] [-1.31980954e-10 -1.19265535e-10 2.36506453e-10] [-1.02037038e-11 -2.58262994e-11 -5.27519780e-11] [ 1.02037038e-11 -2.58262994e-11 5.27519780e-11] [-1.02037038e-11 -2.58262994e-11 -5.27519780e-11] [ 1.02037038e-11 -2.58262994e-11 5.27519780e-11] [-1.43655524e-10 -1.23453525e-10 1.88872203e-10] [ 1.43655524e-10 -1.23453525e-10 -1.88872203e-10] [-1.43655524e-10 -1.23453525e-10 1.88872203e-10] [ 1.43655524e-10 -1.23453525e-10 -1.88872203e-10]] stress = [ 2.00003689e-10 -1.97038118e-10 -3.10652787e-12 4.86753121e-28 3.22694271e-10 -5.06672248e-26] energy per atom = -7.343966132675139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_5_12c_ab5c, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.