element(s): ['Ca', 'Si'] AFLOW prototype label: A14B19_hR66_167_b2cef_2ce2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6627419', '7.9219349', '0.054730634', '0.10995619', '0.15297991', '0.21906542', '0.49912156', '0.83386845', '0.9427686', '0.19090354', '0.42750559', '0.83180081', '0.21519074', '0.38051718', '0.99060531', '0.43970547', '0.72942664'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.55473063] [0. 0. 0.60995619] [0.75087844 0. 0.25 ] [0.57377968 0.66282237 0.35372591] [0. 0. 0.65297991] [0. 0. 0.71906542] [0.41613155 0. 0.25 ] [0.5713476 0.59397884 0.30916958] [0.00951417 0.280207 0.21991247]] spacegroup = 167 cell = [[8.6627, 0, 0], [-4.33135, 7.5021182653635, 0], [0, 0, 68.6257]] ========================================= Step Time Energy fmax BFGS: 0 15:33:16 -741.173608 2.786866 BFGS: 1 15:33:17 -742.660689 2.783678 BFGS: 2 15:33:18 -744.169990 2.773927 BFGS: 3 15:33:20 -746.568479 2.754600 BFGS: 4 15:33:21 -747.698562 2.735625 BFGS: 5 15:33:23 -748.713637 2.712889 BFGS: 6 15:33:25 -749.638349 2.686385 BFGS: 7 15:33:28 -750.490347 2.656430 BFGS: 8 15:33:29 -751.280191 2.623084 BFGS: 9 15:33:30 -752.015376 2.586434 BFGS: 10 15:33:32 -752.701493 2.546604 BFGS: 11 15:33:33 -753.342897 2.503763 BFGS: 12 15:33:34 -753.943141 2.458130 BFGS: 13 15:33:35 -754.505267 2.409971 BFGS: 14 15:33:37 -755.032025 2.359597 BFGS: 15 15:33:38 -755.526026 2.307356 BFGS: 16 15:33:39 -755.989846 2.253624 BFGS: 17 15:33:40 -756.426074 2.198788 BFGS: 18 15:33:42 -756.837313 2.143230 BFGS: 19 15:33:43 -757.226153 2.087312 BFGS: 20 15:33:44 -757.595110 2.031367 BFGS: 21 15:33:45 -757.946573 1.975684 BFGS: 22 15:33:47 -758.282740 1.920509 BFGS: 23 15:33:47 -758.605586 1.866043 BFGS: 24 15:33:48 -758.916837 1.812444 BFGS: 25 15:33:49 -759.217967 1.759834 BFGS: 26 15:33:50 -759.510209 1.708305 BFGS: 27 15:33:51 -759.794574 1.657923 BFGS: 28 15:33:53 -760.071880 1.608739 BFGS: 29 15:33:55 -760.342777 1.560785 BFGS: 30 15:33:56 -760.607780 1.514086 BFGS: 31 15:33:58 -760.867291 1.468659 BFGS: 32 15:33:59 -761.121623 1.424512 BFGS: 33 15:34:00 -761.371021 1.381651 BFGS: 34 15:34:01 -761.615679 1.340073 BFGS: 35 15:34:02 -761.855752 1.301149 BFGS: 36 15:34:03 -762.091365 1.272311 BFGS: 37 15:34:04 -762.322624 1.244306 BFGS: 38 15:34:05 -762.549623 1.217105 BFGS: 39 15:34:06 -762.772444 1.190680 BFGS: 40 15:34:07 -762.991165 1.165001 BFGS: 41 15:34:07 -763.205857 1.140037 BFGS: 42 15:34:08 -763.416592 1.115757 BFGS: 43 15:34:10 -763.623440 1.092131 BFGS: 44 15:34:11 -763.826471 1.069125 BFGS: 45 15:34:11 -764.025754 1.046710 BFGS: 46 15:34:13 -764.221361 1.024853 BFGS: 47 15:34:13 -764.413362 1.003524 BFGS: 48 15:34:14 -764.601831 0.982693 BFGS: 49 15:34:15 -764.786842 0.962331 BFGS: 50 15:34:16 -764.968456 0.937937 BFGS: 51 15:34:16 -765.145284 0.917943 BFGS: 52 15:34:17 -765.318992 0.898359 BFGS: 53 15:34:18 -765.489635 0.879156 BFGS: 54 15:34:19 -765.657275 0.860307 BFGS: 55 15:34:20 -765.821970 0.841786 BFGS: 56 15:34:21 -765.983785 0.823570 BFGS: 57 15:34:22 -766.142734 0.805644 BFGS: 58 15:34:23 -766.298800 0.787998 BFGS: 59 15:34:24 -766.452061 0.770611 BFGS: 60 15:34:25 -766.602599 0.753466 BFGS: 61 15:34:26 -766.750493 0.736546 BFGS: 62 15:34:26 -766.895820 0.719836 BFGS: 63 15:34:27 -767.038657 0.703321 BFGS: 64 15:34:28 -767.179080 0.686988 BFGS: 65 15:34:28 -767.317162 0.670826 BFGS: 66 15:34:29 -767.452974 0.654823 BFGS: 67 15:34:30 -767.586584 0.638968 BFGS: 68 15:34:30 -767.718060 0.623252 BFGS: 69 15:34:30 -767.847466 0.607667 BFGS: 70 15:34:31 -767.974863 0.592203 BFGS: 71 15:34:32 -768.100309 0.576853 BFGS: 72 15:34:32 -768.223859 0.561611 BFGS: 73 15:34:33 -768.345566 0.546469 BFGS: 74 15:34:34 -768.465478 0.531480 BFGS: 75 15:34:35 -768.583637 0.516665 BFGS: 76 15:34:35 -768.700069 0.501924 BFGS: 77 15:34:36 -768.814817 0.487253 BFGS: 78 15:34:37 -768.927917 0.472648 BFGS: 79 15:34:37 -769.039403 0.458104 BFGS: 80 15:34:38 -769.149301 0.443620 BFGS: 81 15:34:39 -769.257636 0.429190 BFGS: 82 15:34:40 -769.364426 0.414811 BFGS: 83 15:34:41 -769.469686 0.400480 BFGS: 84 15:34:42 -769.573424 0.386192 BFGS: 85 15:34:42 -769.675646 0.371945 BFGS: 86 15:34:43 -769.776353 0.357734 BFGS: 87 15:34:44 -769.875540 0.343556 BFGS: 88 15:34:45 -769.973198 0.329408 BFGS: 89 15:34:45 -770.069313 0.315286 BFGS: 90 15:34:46 -770.163867 0.301187 BFGS: 91 15:34:47 -770.256836 0.287108 BFGS: 92 15:34:47 -770.348192 0.273046 BFGS: 93 15:34:48 -770.437900 0.258998 BFGS: 94 15:34:49 -770.525922 0.244960 BFGS: 95 15:34:50 -770.612214 0.230930 BFGS: 96 15:34:50 -770.696580 0.224230 BFGS: 97 15:34:51 -770.778792 0.223813 BFGS: 98 15:34:52 -770.859131 0.223018 BFGS: 99 15:34:53 -770.937522 0.221796 BFGS: 100 15:34:54 -771.013882 0.220104 BFGS: 101 15:34:55 -771.088124 0.217904 BFGS: 102 15:34:55 -771.160154 0.215156 BFGS: 103 15:34:56 -771.229869 0.211822 BFGS: 104 15:34:57 -771.297160 0.207861 BFGS: 105 15:34:58 -771.361906 0.203227 BFGS: 106 15:34:59 -771.423977 0.197868 BFGS: 107 15:34:59 -771.483230 0.191722 BFGS: 108 15:35:00 -771.539509 0.184714 BFGS: 109 15:35:01 -771.592641 0.176749 BFGS: 110 15:35:02 -771.642432 0.167706 BFGS: 111 15:35:03 -771.688668 0.157418 BFGS: 112 15:35:04 -771.731102 0.145648 BFGS: 113 15:35:05 -771.769454 0.132032 BFGS: 114 15:35:05 -771.803400 0.115949 BFGS: 115 15:35:06 -771.832577 0.117525 BFGS: 116 15:35:07 -771.856642 0.123707 BFGS: 117 15:35:08 -771.870719 0.120378 BFGS: 118 15:35:09 -771.885145 0.105054 BFGS: 119 15:35:09 -771.900476 0.080190 BFGS: 120 15:35:10 -771.910597 0.058494 BFGS: 121 15:35:11 -771.917410 0.041233 BFGS: 122 15:35:12 -771.921038 0.030111 BFGS: 123 15:35:13 -771.921762 0.021352 BFGS: 124 15:35:14 -771.922088 0.019808 BFGS: 125 15:35:14 -771.923068 0.016948 BFGS: 126 15:35:15 -771.923669 0.015354 BFGS: 127 15:35:16 -771.924190 0.018616 BFGS: 128 15:35:17 -771.924515 0.019632 BFGS: 129 15:35:17 -771.924843 0.019633 BFGS: 130 15:35:18 -771.925028 0.018866 BFGS: 131 15:35:18 -771.925083 0.018155 BFGS: 132 15:35:19 -771.925101 0.017956 BFGS: 133 15:35:19 -771.925144 0.018116 BFGS: 134 15:35:20 -771.925231 0.018464 BFGS: 135 15:35:21 -771.925343 0.018706 BFGS: 136 15:35:21 -771.925457 0.018676 BFGS: 137 15:35:22 -771.925593 0.018293 BFGS: 138 15:35:23 -771.925753 0.017396 BFGS: 139 15:35:23 -771.925907 0.016000 BFGS: 140 15:35:24 -771.926032 0.014370 BFGS: 141 15:35:25 -771.926166 0.012553 BFGS: 142 15:35:25 -771.926401 0.010604 BFGS: 143 15:35:26 -771.926874 0.011999 BFGS: 144 15:35:26 -771.927571 0.011733 BFGS: 145 15:35:27 -771.928357 0.009387 BFGS: 146 15:35:27 -771.928793 0.006781 BFGS: 147 15:35:28 -771.928999 0.005691 BFGS: 148 15:35:28 -771.929136 0.005665 BFGS: 149 15:35:29 -771.929231 0.006184 BFGS: 150 15:35:29 -771.929245 0.005641 BFGS: 151 15:35:30 -771.929226 0.004263 BFGS: 152 15:35:30 -771.929219 0.002740 BFGS: 153 15:35:31 -771.929226 0.001157 BFGS: 154 15:35:32 -771.929238 0.000678 BFGS: 155 15:35:32 -771.929245 0.000633 BFGS: 156 15:35:33 -771.929248 0.000533 BFGS: 157 15:35:33 -771.929246 0.000425 BFGS: 158 15:35:34 -771.929239 0.000371 BFGS: 159 15:35:35 -771.929233 0.000333 BFGS: 160 15:35:35 -771.929230 0.000230 BFGS: 161 15:35:36 -771.929230 0.000160 BFGS: 162 15:35:37 -771.929231 0.000156 BFGS: 163 15:35:38 -771.929232 0.000148 BFGS: 164 15:35:39 -771.929233 0.000109 BFGS: 165 15:35:39 -771.929233 0.000057 BFGS: 166 15:35:40 -771.929233 0.000032 BFGS: 167 15:35:41 -771.929233 0.000029 BFGS: 168 15:35:41 -771.929233 0.000025 BFGS: 169 15:35:42 -771.929233 0.000019 BFGS: 170 15:35:43 -771.929233 0.000014 BFGS: 171 15:35:43 -771.929233 0.000013 BFGS: 172 15:35:44 -771.929233 0.000010 BFGS: 173 15:35:44 -771.929233 0.000007 BFGS: 174 15:35:45 -771.929233 0.000005 BFGS: 175 15:35:46 -771.929233 0.000004 BFGS: 176 15:35:46 -771.929233 0.000003 BFGS: 177 15:35:47 -771.929233 0.000002 BFGS: 178 15:35:48 -771.929233 0.000001 BFGS: 179 15:35:49 -771.929233 0.000001 BFGS: 180 15:35:50 -771.929233 0.000001 BFGS: 181 15:35:51 -771.929233 0.000001 BFGS: 182 15:35:51 -771.929233 0.000000 BFGS: 183 15:35:52 -771.929233 0.000000 BFGS: 184 15:35:53 -771.929233 0.000000 BFGS: 185 15:35:53 -771.929233 0.000000 BFGS: 186 15:35:54 -771.929233 0.000000 BFGS: 187 15:35:55 -771.929233 0.000000 BFGS: 188 15:35:55 -771.929233 0.000000 BFGS: 189 15:35:56 -771.929233 0.000000 BFGS: 190 15:35:57 -771.929233 0.000000 BFGS: 191 15:35:57 -771.929233 0.000000 BFGS: 192 15:35:58 -771.929233 0.000000 BFGS: 193 15:35:59 -771.929233 0.000000 BFGS: 194 15:36:00 -771.929233 0.000000 BFGS: 195 15:36:01 -771.929233 0.000000 BFGS: 196 15:36:01 -771.929233 0.000000 BFGS: 197 15:36:02 -771.929233 0.000000 BFGS: 198 15:36:02 -771.929233 0.000000 BFGS: 199 15:36:03 -771.929233 0.000000 BFGS: 200 15:36:04 -771.929233 0.000000 BFGS: 201 15:36:04 -771.929233 0.000000 Minimization converged after 201 steps. Maximum force component: 1.0155327850461191e-08 eV/Angstrom Maximum stress component: 1.6483485977351017e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', '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', 'Si', 'Si'] basis = [[0.00000000e+00 7.88536196e-33 0.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [0.00000000e+00 1.00000000e+00 5.55943541e-01] [1.00000000e+00 1.00000000e+00 9.44056459e-01] [6.66666667e-01 3.33333333e-01 8.89276874e-01] [6.66666667e-01 3.33333333e-01 2.77389792e-01] [3.33333333e-01 6.66666667e-01 2.22610208e-01] [3.33333333e-01 6.66666667e-01 6.10723126e-01] [0.00000000e+00 6.56747544e-17 4.44056459e-01] [0.00000000e+00 0.00000000e+00 5.59435411e-02] [6.66666667e-01 3.33333333e-01 7.77389792e-01] [6.66666667e-01 3.33333333e-01 3.89276874e-01] [3.33333333e-01 6.66666667e-01 1.10723126e-01] [3.33333333e-01 6.66666667e-01 7.22610208e-01] [0.00000000e+00 1.00000000e+00 6.09129417e-01] [1.00000000e+00 1.00000000e+00 8.90870583e-01] [6.66666667e-01 3.33333333e-01 9.42462750e-01] [6.66666667e-01 3.33333333e-01 2.24203917e-01] [3.33333333e-01 6.66666667e-01 2.75796083e-01] [3.33333333e-01 6.66666667e-01 5.57537250e-01] [0.00000000e+00 7.22129278e-17 3.90870583e-01] [0.00000000e+00 0.00000000e+00 1.09129417e-01] [6.66666667e-01 3.33333333e-01 7.24203917e-01] [6.66666667e-01 3.33333333e-01 4.42462750e-01] [3.33333333e-01 6.66666667e-01 5.75372498e-02] [3.33333333e-01 6.66666667e-01 7.75796083e-01] [7.40300183e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.40300183e-01 2.50000000e-01] [2.59699817e-01 2.59699817e-01 2.50000000e-01] [4.06966849e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.36335159e-02 5.83333333e-01] [9.26366484e-01 5.93033151e-01 5.83333333e-01] [7.36335159e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.06966849e-01 9.16666667e-01] [5.93033151e-01 9.26366484e-01 9.16666667e-01] [2.59699817e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.59699817e-01 7.50000000e-01] [7.40300183e-01 7.40300183e-01 7.50000000e-01] [9.26366484e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.93033151e-01 8.33333333e-02] [4.06966849e-01 7.36335159e-02 8.33333333e-02] [5.93033151e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.26366484e-01 4.16666667e-01] [7.36335159e-02 4.06966849e-01 4.16666667e-01] [5.72775034e-01 6.64530744e-01 3.53936079e-01] [3.35469256e-01 9.08244290e-01 3.53936079e-01] [9.17557101e-02 4.27224966e-01 3.53936079e-01] [6.64530744e-01 5.72775034e-01 1.46063921e-01] [9.08244290e-01 3.35469256e-01 1.46063921e-01] [4.27224966e-01 9.17557101e-02 1.46063921e-01] [2.39441701e-01 9.97864078e-01 6.87269412e-01] [2.13592234e-03 2.41577623e-01 6.87269412e-01] [7.58422377e-01 7.60558299e-01 6.87269412e-01] [3.31197411e-01 9.06108368e-01 4.79397254e-01] [5.74910957e-01 6.68802589e-01 4.79397254e-01] [9.38916324e-02 4.25089043e-01 4.79397254e-01] [9.06108368e-01 3.31197411e-01 2.06027455e-02] [6.68802589e-01 5.74910957e-01 2.06027455e-02] [4.25089043e-01 9.38916324e-02 2.06027455e-02] [9.97864078e-01 2.39441701e-01 8.12730588e-01] [2.41577623e-01 2.13592234e-03 8.12730588e-01] [7.60558299e-01 7.58422377e-01 8.12730588e-01] [4.27224966e-01 3.35469256e-01 6.46063921e-01] [6.64530744e-01 9.17557101e-02 6.46063921e-01] [9.08244290e-01 5.72775034e-01 6.46063921e-01] [3.35469256e-01 4.27224966e-01 8.53936079e-01] [9.17557101e-02 6.64530744e-01 8.53936079e-01] [5.72775034e-01 9.08244290e-01 8.53936079e-01] [9.38916324e-02 6.68802589e-01 9.79397254e-01] [3.31197411e-01 4.25089043e-01 9.79397254e-01] [5.74910957e-01 9.06108368e-01 9.79397254e-01] [2.13592234e-03 7.60558299e-01 1.87269412e-01] [7.58422377e-01 9.97864078e-01 1.87269412e-01] [2.39441701e-01 2.41577623e-01 1.87269412e-01] [7.60558299e-01 2.13592234e-03 3.12730588e-01] [9.97864078e-01 7.58422377e-01 3.12730588e-01] [2.41577623e-01 2.39441701e-01 3.12730588e-01] [6.68802589e-01 9.38916324e-02 5.20602746e-01] [4.25089043e-01 3.31197411e-01 5.20602746e-01] [9.06108368e-01 5.74910957e-01 5.20602746e-01] [0.00000000e+00 1.00000000e+00 6.51368619e-01] [1.00000000e+00 1.00000000e+00 8.48631381e-01] [6.66666667e-01 3.33333333e-01 9.84701952e-01] [6.66666667e-01 3.33333333e-01 1.81964715e-01] [3.33333333e-01 6.66666667e-01 3.18035285e-01] [3.33333333e-01 6.66666667e-01 5.15298048e-01] [0.00000000e+00 7.73065212e-17 3.48631381e-01] [0.00000000e+00 0.00000000e+00 1.51368619e-01] [6.66666667e-01 3.33333333e-01 6.81964715e-01] [6.66666667e-01 3.33333333e-01 4.84701952e-01] [3.33333333e-01 6.66666667e-01 1.52980481e-02] [3.33333333e-01 6.66666667e-01 8.18035285e-01] [1.00000000e+00 1.00000000e+00 7.19777912e-01] [1.00000000e+00 1.00000000e+00 7.80222088e-01] [6.66666667e-01 3.33333333e-01 5.31112451e-02] [6.66666667e-01 3.33333333e-01 1.13555422e-01] [3.33333333e-01 6.66666667e-01 3.86444578e-01] [3.33333333e-01 6.66666667e-01 4.46888755e-01] [0.00000000e+00 0.00000000e+00 2.80222088e-01] [0.00000000e+00 0.00000000e+00 2.19777912e-01] [6.66666667e-01 3.33333333e-01 6.13555422e-01] [6.66666667e-01 3.33333333e-01 5.53111245e-01] [3.33333333e-01 6.66666667e-01 9.46888755e-01] [3.33333333e-01 6.66666667e-01 8.86444578e-01] [4.13936662e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 4.13936662e-01 2.50000000e-01] [5.86063338e-01 5.86063338e-01 2.50000000e-01] [8.06033283e-02 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.47269995e-01 5.83333333e-01] [2.52730005e-01 9.19396672e-01 5.83333333e-01] [7.47269995e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.06033283e-02 9.16666667e-01] [9.19396672e-01 2.52730005e-01 9.16666667e-01] [5.86063338e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 5.86063338e-01 7.50000000e-01] [4.13936662e-01 4.13936662e-01 7.50000000e-01] [2.52730005e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.19396672e-01 8.33333333e-02] [8.06033283e-02 7.47269995e-01 8.33333333e-02] [9.19396672e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 2.52730005e-01 4.16666667e-01] [7.47269995e-01 8.06033283e-02 4.16666667e-01] [5.68367239e-01 5.92988541e-01 3.09508189e-01] [4.07011459e-01 9.75378698e-01 3.09508189e-01] [2.46213025e-02 4.31632761e-01 3.09508189e-01] [5.92988541e-01 5.68367239e-01 1.90491811e-01] [9.75378698e-01 4.07011459e-01 1.90491811e-01] [4.31632761e-01 2.46213025e-02 1.90491811e-01] [2.35033905e-01 9.26321874e-01 6.42841522e-01] [7.36781256e-02 3.08712031e-01 6.42841522e-01] [6.91287969e-01 7.64966095e-01 6.42841522e-01] [2.59655208e-01 9.01700572e-01 5.23825144e-01] [6.42045364e-01 7.40344792e-01 5.23825144e-01] [9.82994281e-02 3.57954636e-01 5.23825144e-01] [9.01700572e-01 2.59655208e-01 9.76174856e-01] [7.40344792e-01 6.42045364e-01 9.76174856e-01] [3.57954636e-01 9.82994281e-02 9.76174856e-01] [9.26321874e-01 2.35033905e-01 8.57158478e-01] [3.08712031e-01 7.36781256e-02 8.57158478e-01] [7.64966095e-01 6.91287969e-01 8.57158478e-01] [4.31632761e-01 4.07011459e-01 6.90491811e-01] [5.92988541e-01 2.46213025e-02 6.90491811e-01] [9.75378698e-01 5.68367239e-01 6.90491811e-01] [4.07011459e-01 4.31632761e-01 8.09508189e-01] [2.46213025e-02 5.92988541e-01 8.09508189e-01] [5.68367239e-01 9.75378698e-01 8.09508189e-01] [9.82994281e-02 7.40344792e-01 2.38251444e-02] [2.59655208e-01 3.57954636e-01 2.38251444e-02] [6.42045364e-01 9.01700572e-01 2.38251444e-02] [7.36781256e-02 7.64966095e-01 1.42841522e-01] [6.91287969e-01 9.26321874e-01 1.42841522e-01] [2.35033905e-01 3.08712031e-01 1.42841522e-01] [7.64966095e-01 7.36781256e-02 3.57158478e-01] [9.26321874e-01 6.91287969e-01 3.57158478e-01] [3.08712031e-01 2.35033905e-01 3.57158478e-01] [7.40344792e-01 9.82994281e-02 4.76174856e-01] [3.57954636e-01 2.59655208e-01 4.76174856e-01] [9.01700572e-01 6.42045364e-01 4.76174856e-01] [9.95558716e-01 2.73532043e-01 2.19901063e-01] [7.26467957e-01 7.22026673e-01 2.19901063e-01] [2.77973327e-01 4.44128396e-03 2.19901063e-01] [2.73532043e-01 9.95558716e-01 2.80098937e-01] [7.22026673e-01 7.26467957e-01 2.80098937e-01] [4.44128396e-03 2.77973327e-01 2.80098937e-01] [6.62225383e-01 6.06865377e-01 5.53234396e-01] [3.93134623e-01 5.53600060e-02 5.53234396e-01] [9.44639994e-01 3.37774617e-01 5.53234396e-01] [9.40198710e-01 3.28892049e-01 6.13432271e-01] [3.88693339e-01 5.98012900e-02 6.13432271e-01] [6.71107951e-01 6.11306661e-01 6.13432271e-01] [3.28892049e-01 9.40198710e-01 8.86567729e-01] [5.98012900e-02 3.88693339e-01 8.86567729e-01] [6.11306661e-01 6.71107951e-01 8.86567729e-01] [6.06865377e-01 6.62225383e-01 9.46765604e-01] [5.53600060e-02 3.93134623e-01 9.46765604e-01] [3.37774617e-01 9.44639994e-01 9.46765604e-01] [4.44128396e-03 7.26467957e-01 7.80098937e-01] [2.73532043e-01 2.77973327e-01 7.80098937e-01] [7.22026673e-01 9.95558716e-01 7.80098937e-01] [7.26467957e-01 4.44128396e-03 7.19901063e-01] [2.77973327e-01 2.73532043e-01 7.19901063e-01] [9.95558716e-01 7.22026673e-01 7.19901063e-01] [6.71107951e-01 5.98012900e-02 1.13432271e-01] [9.40198710e-01 6.11306661e-01 1.13432271e-01] [3.88693339e-01 3.28892049e-01 1.13432271e-01] [3.93134623e-01 3.37774617e-01 5.32343960e-02] [9.44639994e-01 6.06865377e-01 5.32343960e-02] [6.62225383e-01 5.53600060e-02 5.32343960e-02] [3.37774617e-01 3.93134623e-01 4.46765604e-01] [6.06865377e-01 9.44639994e-01 4.46765604e-01] [5.53600060e-02 6.62225383e-01 4.46765604e-01] [5.98012900e-02 6.71107951e-01 3.86567729e-01] [6.11306661e-01 9.40198710e-01 3.86567729e-01] [3.28892049e-01 3.88693339e-01 3.86567729e-01]] cellpar = Cell([[8.416501472382501, -4.641462063209932e-19, -8.510574433551615e-17], [-4.208250736191251, 7.288904086072392, -4.76744330730543e-16], [-6.727940009098437e-16, -3.874606752928383e-15, 66.81507958711862]]) forces = [[ 1.84429138e-31 -6.38881274e-31 -2.60988432e-23] [-2.76643707e-31 1.59720318e-31 1.53522607e-23] [ 2.76643707e-31 -1.59720319e-31 1.22818085e-23] [-4.61072845e-31 -1.59720317e-31 -2.41798106e-23] [ 1.84429138e-31 -6.38881274e-31 -2.60988432e-23] [-2.76643707e-31 1.59720318e-31 1.53522607e-23] [-7.41474233e-26 -4.27013108e-25 7.36356124e-09] [ 7.41472101e-26 4.27012749e-25 -7.36356124e-09] [-7.41473542e-26 -4.27013268e-25 7.36356124e-09] [ 7.41472389e-26 4.27012789e-25 -7.36356124e-09] [-7.41473585e-26 -4.27013188e-25 7.36356124e-09] [ 7.41471928e-26 4.27012709e-25 -7.36356124e-09] [ 7.41473311e-26 4.27012948e-25 -7.36356124e-09] [-7.41477000e-26 -4.27012948e-25 7.36356124e-09] [ 7.41472850e-26 4.27012948e-25 -7.36356124e-09] [-7.41475156e-26 -4.27012948e-25 7.36356124e-09] [ 7.41475617e-26 4.27012868e-25 -7.36356124e-09] [-7.41474694e-26 -4.27012868e-25 7.36356124e-09] [ 1.02259099e-25 5.88907346e-25 -1.01553279e-08] [-1.02259099e-25 -5.88907506e-25 1.01553279e-08] [ 1.02259099e-25 5.88907186e-25 -1.01553279e-08] [-1.02259145e-25 -5.88907586e-25 1.01553279e-08] [ 1.02259191e-25 5.88907186e-25 -1.01553279e-08] [-1.02259053e-25 -5.88907506e-25 1.01553279e-08] [-1.02259099e-25 -5.88907186e-25 1.01553279e-08] [ 1.02259283e-25 5.88907346e-25 -1.01553279e-08] [-1.02258914e-25 -5.88907346e-25 1.01553279e-08] [ 1.02259468e-25 5.88907506e-25 -1.01553279e-08] [-1.02259191e-25 -5.88907186e-25 1.01553279e-08] [ 1.02259375e-25 5.88907506e-25 -1.01553279e-08] [ 2.62086320e-09 -8.38839797e-26 1.22553070e-23] [-1.31043160e-09 2.26973411e-09 -3.21890832e-24] [-1.31043160e-09 -2.26973411e-09 -5.96594652e-24] [ 2.62086320e-09 4.29020130e-25 -3.30338620e-23] [-1.31043160e-09 2.26973411e-09 -2.70149124e-23] [-1.31043160e-09 -2.26973411e-09 -8.26878562e-24] [ 2.62086320e-09 -1.67623426e-25 4.14246023e-23] [-1.31043160e-09 2.26973411e-09 9.06290023e-24] [-1.31043160e-09 -2.26973411e-09 -5.96594652e-24] [-2.62086320e-09 -1.03228976e-26 9.04595472e-24] [ 1.31043160e-09 -2.26973411e-09 -1.15576426e-23] [ 1.31043160e-09 2.26973411e-09 -2.09399034e-24] [-2.62086320e-09 -8.35949133e-26 6.16740584e-24] [ 1.31043160e-09 -2.26973411e-09 -1.52038045e-23] [ 1.31043160e-09 2.26973411e-09 -6.31586203e-24] [-2.62086320e-09 1.44533179e-28 1.23083101e-23] [ 1.31043160e-09 -2.26973411e-09 -9.06290023e-24] [ 1.31043160e-09 2.26973411e-09 1.51773029e-23] [-3.90368872e-09 -1.72768039e-09 4.13435048e-09] [ 3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-3.90368872e-09 1.72768039e-09 -4.13435048e-09] [ 3.44805947e-09 2.51685341e-09 -4.13435048e-09] [-3.90368872e-09 -1.72768039e-09 4.13435048e-09] [ 3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-3.90368872e-09 1.72768039e-09 -4.13435048e-09] [ 3.44805947e-09 2.51685341e-09 -4.13435048e-09] [-3.90368872e-09 -1.72768039e-09 4.13435048e-09] [ 3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-3.90368872e-09 1.72768039e-09 -4.13435048e-09] [ 3.44805947e-09 2.51685341e-09 -4.13435048e-09] [ 3.90368872e-09 1.72768039e-09 -4.13435048e-09] [-3.44805947e-09 2.51685341e-09 -4.13435048e-09] [-4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 3.90368872e-09 -1.72768039e-09 4.13435048e-09] [-3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 3.90368872e-09 1.72768039e-09 -4.13435048e-09] [-3.44805947e-09 2.51685341e-09 -4.13435048e-09] [-4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 3.90368872e-09 -1.72768039e-09 4.13435048e-09] [-3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 3.90368872e-09 1.72768039e-09 -4.13435048e-09] [-3.44805947e-09 2.51685341e-09 -4.13435048e-09] [-4.55629254e-10 -4.24453380e-09 -4.13435048e-09] [-4.55629254e-10 4.24453380e-09 4.13435048e-09] [ 3.90368872e-09 -1.72768039e-09 4.13435048e-09] [-3.44805947e-09 -2.51685341e-09 4.13435048e-09] [ 9.64930800e-26 5.55684233e-25 -9.58243059e-09] [-9.64922961e-26 -5.55683514e-25 9.58243059e-09] [ 9.64928033e-26 5.55683275e-25 -9.58243059e-09] [-9.64922500e-26 -5.55684552e-25 9.58243059e-09] [ 9.64928033e-26 5.55683913e-25 -9.58243059e-09] [-9.64925267e-26 -5.55683594e-25 9.58243059e-09] [-9.64909590e-26 -5.55683913e-25 9.58243059e-09] [ 9.64929877e-26 5.55684552e-25 -9.58243059e-09] [-9.64921578e-26 -5.55683275e-25 9.58243059e-09] [ 9.64922500e-26 5.55684872e-25 -9.58243059e-09] [-9.64914201e-26 -5.55683754e-25 9.58243059e-09] [ 9.64918812e-26 5.55684872e-25 -9.58243059e-09] [-1.04205162e-26 -6.00200342e-26 1.03500655e-09] [ 1.04208850e-26 6.00206731e-26 -1.03500655e-09] [-1.04210694e-26 -6.00206731e-26 1.03500655e-09] [ 1.04212539e-26 6.00213120e-26 -1.03500655e-09] [-1.04205162e-26 -6.00200342e-26 1.03500655e-09] [ 1.04210694e-26 6.00203537e-26 -1.03500655e-09] [ 1.04205162e-26 6.00219509e-26 -1.03500655e-09] [-1.04220838e-26 -6.00209926e-26 1.03500655e-09] [ 1.04214383e-26 6.00190759e-26 -1.03500655e-09] [-1.04194096e-26 -6.00206731e-26 1.03500655e-09] [ 1.04207006e-26 6.00219509e-26 -1.03500655e-09] [-1.04221760e-26 -6.00209926e-26 1.03500655e-09] [ 6.63794535e-09 1.67112829e-25 1.37499132e-23] [-3.31897267e-09 5.74862930e-09 1.34410348e-23] [-3.31897267e-09 -5.74862930e-09 2.19362861e-23] [ 6.63794535e-09 6.24385210e-26 1.83555914e-23] [-3.31897267e-09 5.74862930e-09 -3.26157472e-23] [-3.31897267e-09 -5.74862930e-09 -1.85971792e-24] [ 6.63794535e-09 8.33733826e-26 1.83555914e-23] [-3.31897267e-09 5.74862930e-09 5.76490448e-24] [-3.31897267e-09 -5.74862930e-09 2.50067383e-23] [-6.63794535e-09 -3.10362286e-26 -1.83555914e-23] [ 3.31897267e-09 -5.74862930e-09 -1.68952935e-23] [ 3.31897267e-09 5.74862930e-09 6.46539612e-24] [-6.63794535e-09 -1.67112829e-25 6.71213902e-26] [ 3.31897267e-09 -5.74862930e-09 -2.69445234e-24] [ 3.31897267e-09 5.74862930e-09 -3.51357332e-24] [-6.63794535e-09 -8.33733826e-26 -1.83555914e-23] [ 3.31897267e-09 -5.74862930e-09 -5.76490448e-24] [ 3.31897267e-09 5.74862930e-09 -6.58402546e-24] [-4.89368608e-09 -2.07412849e-09 5.35268776e-09] [ 4.24309100e-09 -3.20099222e-09 5.35268776e-09] [ 6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-4.89368608e-09 2.07412849e-09 -5.35268776e-09] [ 4.24309100e-09 3.20099222e-09 -5.35268776e-09] [-4.89368608e-09 -2.07412849e-09 5.35268776e-09] [ 4.24309100e-09 -3.20099222e-09 5.35268776e-09] [ 6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-4.89368608e-09 2.07412849e-09 -5.35268776e-09] [ 4.24309100e-09 3.20099222e-09 -5.35268776e-09] [-4.89368608e-09 -2.07412849e-09 5.35268776e-09] [ 4.24309100e-09 -3.20099222e-09 5.35268776e-09] [ 6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-4.89368608e-09 2.07412849e-09 -5.35268776e-09] [ 4.24309100e-09 3.20099222e-09 -5.35268776e-09] [ 4.89368608e-09 2.07412849e-09 -5.35268776e-09] [-4.24309100e-09 3.20099222e-09 -5.35268776e-09] [-6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 4.89368608e-09 -2.07412849e-09 5.35268776e-09] [-4.24309100e-09 -3.20099222e-09 5.35268776e-09] [ 4.89368608e-09 2.07412849e-09 -5.35268776e-09] [-4.24309100e-09 3.20099222e-09 -5.35268776e-09] [-6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 4.89368608e-09 -2.07412849e-09 5.35268776e-09] [-4.24309100e-09 -3.20099222e-09 5.35268776e-09] [ 4.89368608e-09 2.07412849e-09 -5.35268776e-09] [-4.24309100e-09 3.20099222e-09 -5.35268776e-09] [-6.50595079e-10 -5.27512071e-09 -5.35268776e-09] [-6.50595079e-10 5.27512071e-09 5.35268776e-09] [ 4.89368608e-09 -2.07412849e-09 5.35268776e-09] [-4.24309100e-09 -3.20099222e-09 5.35268776e-09] [-3.04147070e-09 1.32852902e-09 -1.54272132e-09] [ 3.70195471e-10 -3.29825540e-09 -1.54272132e-09] [ 2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-3.04147070e-09 -1.32852902e-09 1.54272132e-09] [ 3.70195471e-10 3.29825540e-09 1.54272132e-09] [-3.04147070e-09 1.32852902e-09 -1.54272132e-09] [ 3.70195471e-10 -3.29825540e-09 -1.54272132e-09] [ 2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-3.04147070e-09 -1.32852902e-09 1.54272132e-09] [ 3.70195471e-10 3.29825540e-09 1.54272132e-09] [-3.04147070e-09 1.32852902e-09 -1.54272132e-09] [ 3.70195471e-10 -3.29825540e-09 -1.54272132e-09] [ 2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-3.04147070e-09 -1.32852902e-09 1.54272132e-09] [ 3.70195471e-10 3.29825540e-09 1.54272132e-09] [ 3.04147070e-09 -1.32852902e-09 1.54272132e-09] [-3.70195471e-10 3.29825540e-09 1.54272132e-09] [-2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 3.04147070e-09 1.32852902e-09 -1.54272132e-09] [-3.70195471e-10 -3.29825540e-09 -1.54272132e-09] [ 3.04147070e-09 -1.32852902e-09 1.54272132e-09] [-3.70195471e-10 3.29825540e-09 1.54272132e-09] [-2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 3.04147070e-09 1.32852902e-09 -1.54272132e-09] [-3.70195471e-10 -3.29825540e-09 -1.54272132e-09] [ 3.04147070e-09 -1.32852902e-09 1.54272132e-09] [-3.70195471e-10 3.29825540e-09 1.54272132e-09] [-2.67127523e-09 -1.96972638e-09 1.54272132e-09] [-2.67127523e-09 1.96972638e-09 -1.54272132e-09] [ 3.04147070e-09 1.32852902e-09 -1.54272132e-09] [-3.70195471e-10 -3.29825540e-09 -1.54272132e-09]] stress = [ 1.64834860e-10 1.64834860e-10 1.07311180e-10 4.15018737e-26 -3.93399840e-26 -1.42705821e-27] energy per atom = -3.8110322759081057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0