element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', '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', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 09:36:14 -726.067645 1.119195 BFGS: 1 09:36:15 -726.542936 0.443092 BFGS: 2 09:36:16 -726.723954 0.323996 BFGS: 3 09:36:17 -726.869427 0.419502 BFGS: 4 09:36:20 -726.954198 0.276481 BFGS: 5 09:36:23 -727.012066 0.277033 BFGS: 6 09:36:25 -727.055566 0.273336 BFGS: 7 09:36:26 -727.087181 0.266324 BFGS: 8 09:36:27 -727.104820 0.259788 BFGS: 9 09:36:27 -727.115771 0.255365 BFGS: 10 09:36:28 -727.126739 0.251662 BFGS: 11 09:36:30 -727.142106 0.246764 BFGS: 12 09:36:31 -727.162711 0.239350 BFGS: 13 09:36:31 -727.182936 0.231236 BFGS: 14 09:36:32 -727.203761 0.222216 BFGS: 15 09:36:34 -727.224793 0.212457 BFGS: 16 09:36:35 -727.245653 0.202186 BFGS: 17 09:36:36 -727.266083 0.191580 BFGS: 18 09:36:37 -727.285885 0.180763 BFGS: 19 09:36:39 -727.304886 0.169819 BFGS: 20 09:36:39 -727.322932 0.158807 BFGS: 21 09:36:39 -727.339897 0.147769 BFGS: 22 09:36:42 -727.355684 0.136738 BFGS: 23 09:36:43 -727.370236 0.125740 BFGS: 24 09:36:43 -727.383539 0.114795 BFGS: 25 09:36:44 -727.395629 0.103923 BFGS: 26 09:36:45 -727.406595 0.093141 BFGS: 27 09:36:45 -727.416580 0.087583 BFGS: 28 09:36:46 -727.425787 0.089984 BFGS: 29 09:36:48 -727.434480 0.089284 BFGS: 30 09:36:49 -727.442982 0.084534 BFGS: 31 09:36:50 -727.451679 0.074278 BFGS: 32 09:36:50 -727.461038 0.077060 BFGS: 33 09:36:51 -727.471493 0.084181 BFGS: 34 09:36:52 -727.478090 0.072132 BFGS: 35 09:36:54 -727.484346 0.045253 BFGS: 36 09:36:55 -727.486956 0.034265 BFGS: 37 09:36:56 -727.489358 0.035301 BFGS: 38 09:36:57 -727.492147 0.031857 BFGS: 39 09:36:58 -727.494814 0.033628 BFGS: 40 09:37:00 -727.496406 0.025209 BFGS: 41 09:37:00 -727.497317 0.026717 BFGS: 42 09:37:02 -727.498091 0.026920 BFGS: 43 09:37:02 -727.498802 0.024840 BFGS: 44 09:37:04 -727.499318 0.022119 BFGS: 45 09:37:05 -727.499700 0.020368 BFGS: 46 09:37:05 -727.500064 0.019968 BFGS: 47 09:37:06 -727.500401 0.021104 BFGS: 48 09:37:07 -727.500632 0.022967 BFGS: 49 09:37:08 -727.500775 0.024262 BFGS: 50 09:37:09 -727.500896 0.024710 BFGS: 51 09:37:09 -727.501014 0.024229 BFGS: 52 09:37:10 -727.501106 0.023094 BFGS: 53 09:37:11 -727.501178 0.021981 BFGS: 54 09:37:12 -727.501260 0.021031 BFGS: 55 09:37:12 -727.501379 0.020283 BFGS: 56 09:37:13 -727.501525 0.020095 BFGS: 57 09:37:14 -727.501658 0.020527 BFGS: 58 09:37:15 -727.501771 0.021072 BFGS: 59 09:37:16 -727.501907 0.021328 BFGS: 60 09:37:17 -727.502128 0.020865 BFGS: 61 09:37:18 -727.502472 0.019001 BFGS: 62 09:37:19 -727.502920 0.017678 BFGS: 63 09:37:20 -727.503395 0.018554 BFGS: 64 09:37:21 -727.503833 0.014427 BFGS: 65 09:37:23 -727.504211 0.010271 BFGS: 66 09:37:24 -727.504520 0.013966 BFGS: 67 09:37:25 -727.504781 0.014743 BFGS: 68 09:37:25 -727.505047 0.012648 BFGS: 69 09:37:27 -727.505338 0.009782 BFGS: 70 09:37:28 -727.505574 0.006587 BFGS: 71 09:37:28 -727.505687 0.005575 BFGS: 72 09:37:29 -727.505728 0.004041 BFGS: 73 09:37:30 -727.505758 0.003594 BFGS: 74 09:37:31 -727.505801 0.004316 BFGS: 75 09:37:32 -727.505855 0.005861 BFGS: 76 09:37:33 -727.505905 0.005956 BFGS: 77 09:37:34 -727.505940 0.004215 BFGS: 78 09:37:35 -727.505962 0.003182 BFGS: 79 09:37:36 -727.505977 0.003067 BFGS: 80 09:37:37 -727.505986 0.002484 BFGS: 81 09:37:38 -727.505992 0.001571 BFGS: 82 09:37:39 -727.505997 0.001294 BFGS: 83 09:37:39 -727.506001 0.001361 BFGS: 84 09:37:40 -727.506004 0.001111 BFGS: 85 09:37:40 -727.506006 0.000857 BFGS: 86 09:37:41 -727.506007 0.000745 BFGS: 87 09:37:43 -727.506008 0.000680 BFGS: 88 09:37:44 -727.506008 0.000622 BFGS: 89 09:37:45 -727.506009 0.000586 BFGS: 90 09:37:46 -727.506009 0.000572 BFGS: 91 09:37:47 -727.506010 0.000589 BFGS: 92 09:37:48 -727.506010 0.000622 BFGS: 93 09:37:49 -727.506010 0.000644 BFGS: 94 09:37:51 -727.506010 0.000648 BFGS: 95 09:37:53 -727.506010 0.000632 BFGS: 96 09:37:55 -727.506011 0.000604 BFGS: 97 09:37:56 -727.506011 0.000581 BFGS: 98 09:37:58 -727.506011 0.000570 BFGS: 99 09:37:59 -727.506011 0.000569 BFGS: 100 09:38:01 -727.506011 0.000575 BFGS: 101 09:38:02 -727.506011 0.000580 BFGS: 102 09:38:04 -727.506011 0.000576 BFGS: 103 09:38:05 -727.506011 0.000560 BFGS: 104 09:38:06 -727.506011 0.000537 BFGS: 105 09:38:06 -727.506012 0.000506 BFGS: 106 09:38:07 -727.506012 0.000465 BFGS: 107 09:38:08 -727.506012 0.000427 BFGS: 108 09:38:09 -727.506012 0.000423 BFGS: 109 09:38:09 -727.506013 0.000446 BFGS: 110 09:38:10 -727.506013 0.000410 BFGS: 111 09:38:11 -727.506013 0.000331 BFGS: 112 09:38:12 -727.506013 0.000369 BFGS: 113 09:38:12 -727.506014 0.000414 BFGS: 114 09:38:13 -727.506014 0.000506 BFGS: 115 09:38:14 -727.506015 0.000400 BFGS: 116 09:38:14 -727.506015 0.000253 BFGS: 117 09:38:15 -727.506015 0.000188 BFGS: 118 09:38:16 -727.506015 0.000201 BFGS: 119 09:38:16 -727.506015 0.000180 BFGS: 120 09:38:17 -727.506015 0.000175 BFGS: 121 09:38:17 -727.506015 0.000125 BFGS: 122 09:38:17 -727.506015 0.000073 BFGS: 123 09:38:18 -727.506015 0.000070 BFGS: 124 09:38:18 -727.506015 0.000065 BFGS: 125 09:38:19 -727.506015 0.000054 BFGS: 126 09:38:21 -727.506015 0.000049 BFGS: 127 09:38:22 -727.506015 0.000035 BFGS: 128 09:38:24 -727.506015 0.000031 BFGS: 129 09:38:27 -727.506015 0.000026 BFGS: 130 09:38:28 -727.506015 0.000024 BFGS: 131 09:38:29 -727.506015 0.000027 BFGS: 132 09:38:31 -727.506015 0.000018 BFGS: 133 09:38:33 -727.506015 0.000011 BFGS: 134 09:38:35 -727.506015 0.000009 BFGS: 135 09:38:36 -727.506015 0.000009 BFGS: 136 09:38:36 -727.506015 0.000010 BFGS: 137 09:38:37 -727.506015 0.000007 BFGS: 138 09:38:38 -727.506015 0.000004 BFGS: 139 09:38:39 -727.506015 0.000004 BFGS: 140 09:38:39 -727.506015 0.000004 BFGS: 141 09:38:40 -727.506015 0.000004 BFGS: 142 09:38:41 -727.506015 0.000003 BFGS: 143 09:38:41 -727.506015 0.000003 BFGS: 144 09:38:43 -727.506015 0.000003 BFGS: 145 09:38:43 -727.506015 0.000003 BFGS: 146 09:38:44 -727.506015 0.000003 BFGS: 147 09:38:45 -727.506015 0.000004 BFGS: 148 09:38:46 -727.506015 0.000003 BFGS: 149 09:38:47 -727.506015 0.000003 BFGS: 150 09:38:48 -727.506015 0.000005 BFGS: 151 09:38:49 -727.506015 0.000005 BFGS: 152 09:38:49 -727.506015 0.000003 BFGS: 153 09:38:50 -727.506015 0.000002 BFGS: 154 09:38:50 -727.506015 0.000002 BFGS: 155 09:38:51 -727.506015 0.000002 BFGS: 156 09:38:51 -727.506015 0.000003 BFGS: 157 09:38:52 -727.506015 0.000003 BFGS: 158 09:38:52 -727.506015 0.000001 BFGS: 159 09:38:53 -727.506015 0.000001 BFGS: 160 09:38:53 -727.506015 0.000001 BFGS: 161 09:38:54 -727.506015 0.000001 BFGS: 162 09:38:54 -727.506015 0.000001 BFGS: 163 09:38:55 -727.506015 0.000000 BFGS: 164 09:38:56 -727.506015 0.000000 BFGS: 165 09:38:56 -727.506015 0.000000 BFGS: 166 09:38:58 -727.506015 0.000000 BFGS: 167 09:38:58 -727.506015 0.000000 BFGS: 168 09:38:59 -727.506015 0.000000 BFGS: 169 09:39:00 -727.506015 0.000000 BFGS: 170 09:39:01 -727.506015 0.000000 BFGS: 171 09:39:01 -727.506015 0.000000 BFGS: 172 09:39:02 -727.506015 0.000000 BFGS: 173 09:39:03 -727.506015 0.000000 BFGS: 174 09:39:04 -727.506015 0.000000 BFGS: 175 09:39:05 -727.506015 0.000000 BFGS: 176 09:39:06 -727.506015 0.000000 BFGS: 177 09:39:06 -727.506015 0.000000 BFGS: 178 09:39:07 -727.506015 0.000000 BFGS: 179 09:39:08 -727.506015 0.000000 BFGS: 180 09:39:08 -727.506015 0.000000 BFGS: 181 09:39:09 -727.506015 0.000000 BFGS: 182 09:39:09 -727.506015 0.000000 BFGS: 183 09:39:10 -727.506015 0.000000 BFGS: 184 09:39:11 -727.506015 0.000000 BFGS: 185 09:39:12 -727.506015 0.000000 BFGS: 186 09:39:12 -727.506015 0.000000 BFGS: 187 09:39:13 -727.506015 0.000000 BFGS: 188 09:39:14 -727.506015 0.000000 Minimization converged after 188 steps. Maximum force component: 7.1368739876231984e-09 eV/Angstrom Maximum stress component: 1.490374439279531e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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 4.99043499e-01 2.50000000e-01] [5.00000000e-01 9.99043499e-01 2.50000000e-01] [0.00000000e+00 5.00956501e-01 7.50000000e-01] [5.00000000e-01 9.56501204e-04 7.50000000e-01] [3.11351157e-01 9.63812952e-01 6.02770327e-01] [6.88648843e-01 9.63812952e-01 8.97229673e-01] [8.11351157e-01 4.63812952e-01 6.02770327e-01] [1.88648843e-01 4.63812952e-01 8.97229673e-01] [6.88648843e-01 3.61870478e-02 3.97229673e-01] [3.11351157e-01 3.61870478e-02 1.02770327e-01] [1.88648843e-01 5.36187048e-01 3.97229673e-01] [8.11351157e-01 5.36187048e-01 1.02770327e-01] [1.46022523e-01 6.65988314e-02 7.98860304e-01] [8.53977477e-01 6.65988314e-02 7.01139696e-01] [6.46022523e-01 5.66598831e-01 7.98860304e-01] [3.53977477e-01 5.66598831e-01 7.01139696e-01] [8.53977477e-01 9.33401169e-01 2.01139696e-01] [1.46022523e-01 9.33401169e-01 2.98860304e-01] [3.53977477e-01 4.33401169e-01 2.01139696e-01] [6.46022523e-01 4.33401169e-01 2.98860304e-01] [1.47447052e-01 9.34905589e-01 6.72761186e-01] [8.52552948e-01 9.34905589e-01 8.27238814e-01] [6.47447052e-01 4.34905589e-01 6.72761186e-01] [3.52552948e-01 4.34905589e-01 8.27238814e-01] [8.52552948e-01 6.50944105e-02 3.27238814e-01] [1.47447052e-01 6.50944105e-02 1.72761186e-01] [3.52552948e-01 5.65094411e-01 3.27238814e-01] [6.47447052e-01 5.65094411e-01 1.72761186e-01] [9.10758956e-02 9.58490800e-01 4.95686039e-01] [9.08924104e-01 9.58490800e-01 4.31396133e-03] [5.91075896e-01 4.58490800e-01 4.95686039e-01] [4.08924104e-01 4.58490800e-01 4.31396133e-03] [9.08924104e-01 4.15091998e-02 5.04313961e-01] [9.10758956e-02 4.15091998e-02 9.95686039e-01] [4.08924104e-01 5.41509200e-01 5.04313961e-01] [5.91075896e-01 5.41509200e-01 9.95686039e-01] [6.06957932e-01 3.19551629e-01 8.01144608e-01] [3.93042068e-01 3.19551629e-01 6.98855392e-01] [1.06957932e-01 8.19551629e-01 8.01144608e-01] [8.93042068e-01 8.19551629e-01 6.98855392e-01] [3.93042068e-01 6.80448371e-01 1.98855392e-01] [6.06957932e-01 6.80448371e-01 3.01144608e-01] [8.93042068e-01 1.80448371e-01 1.98855392e-01] [1.06957932e-01 1.80448371e-01 3.01144608e-01] [5.40145909e-01 2.49583398e-01 6.81916819e-01] [4.59854091e-01 2.49583398e-01 8.18083181e-01] [4.01459088e-02 7.49583398e-01 6.81916819e-01] [9.59854091e-01 7.49583398e-01 8.18083181e-01] [4.59854091e-01 7.50416602e-01 3.18083181e-01] [5.40145909e-01 7.50416602e-01 1.81916819e-01] [9.59854091e-01 2.50416602e-01 3.18083181e-01] [4.01459088e-02 2.50416602e-01 1.81916819e-01] [7.74110188e-01 1.31259513e-01 6.39669081e-01] [2.25889812e-01 1.31259513e-01 8.60330919e-01] [2.74110188e-01 6.31259513e-01 6.39669081e-01] [7.25889812e-01 6.31259513e-01 8.60330919e-01] [2.25889812e-01 8.68740487e-01 3.60330919e-01] [7.74110188e-01 8.68740487e-01 1.39669081e-01] [7.25889812e-01 3.68740487e-01 3.60330919e-01] [2.74110188e-01 3.68740487e-01 1.39669081e-01] [2.55732854e-01 7.68126582e-01 7.52892923e-01] [7.44267146e-01 7.68126582e-01 7.47107077e-01] [7.55732854e-01 2.68126582e-01 7.52892923e-01] [2.44267146e-01 2.68126582e-01 7.47107077e-01] [7.44267146e-01 2.31873418e-01 2.47107077e-01] [2.55732854e-01 2.31873418e-01 2.52892923e-01] [2.44267146e-01 7.31873418e-01 2.47107077e-01] [7.55732854e-01 7.31873418e-01 2.52892923e-01] [6.74288724e-01 2.28597164e-01 8.79634791e-01] [3.25711276e-01 2.28597164e-01 6.20365209e-01] [1.74288724e-01 7.28597164e-01 8.79634791e-01] [8.25711276e-01 7.28597164e-01 6.20365209e-01] [3.25711276e-01 7.71402836e-01 1.20365209e-01] [6.74288724e-01 7.71402836e-01 3.79634791e-01] [8.25711276e-01 2.71402836e-01 1.20365209e-01] [1.74288724e-01 2.71402836e-01 3.79634791e-01] [6.93421977e-01 9.33645698e-02 7.65161137e-01] [3.06578023e-01 9.33645698e-02 7.34838863e-01] [1.93421977e-01 5.93364570e-01 7.65161137e-01] [8.06578023e-01 5.93364570e-01 7.34838863e-01] [3.06578023e-01 9.06635430e-01 2.34838863e-01] [6.93421977e-01 9.06635430e-01 2.65161137e-01] [8.06578023e-01 4.06635430e-01 2.34838863e-01] [1.93421977e-01 4.06635430e-01 2.65161137e-01] [5.52419619e-01 1.00808398e-01 6.02506725e-01] [4.47580381e-01 1.00808398e-01 8.97493275e-01] [5.24196193e-02 6.00808398e-01 6.02506725e-01] [9.47580381e-01 6.00808398e-01 8.97493275e-01] [4.47580381e-01 8.99191602e-01 3.97493275e-01] [5.52419619e-01 8.99191602e-01 1.02506725e-01] [9.47580381e-01 3.99191602e-01 3.97493275e-01] [5.24196193e-02 3.99191602e-01 1.02506725e-01] [2.33026406e-01 8.81094623e-01 5.98808414e-01] [7.66973594e-01 8.81094623e-01 9.01191586e-01] [7.33026406e-01 3.81094623e-01 5.98808414e-01] [2.66973594e-01 3.81094623e-01 9.01191586e-01] [7.66973594e-01 1.18905377e-01 4.01191586e-01] [2.33026406e-01 1.18905377e-01 9.88084140e-02] [2.66973594e-01 6.18905377e-01 4.01191586e-01] [7.33026406e-01 6.18905377e-01 9.88084140e-02] [5.36898130e-01 7.40953426e-01 8.11818274e-01] [4.63101870e-01 7.40953426e-01 6.88181726e-01] [3.68981300e-02 2.40953426e-01 8.11818274e-01] [9.63101870e-01 2.40953426e-01 6.88181726e-01] [4.63101870e-01 2.59046574e-01 1.88181726e-01] [5.36898130e-01 2.59046574e-01 3.11818274e-01] [9.63101870e-01 7.59046574e-01 1.88181726e-01] [3.68981300e-02 7.59046574e-01 3.11818274e-01] [4.75804397e-01 6.52057383e-01 4.95695197e-01] [5.24195603e-01 6.52057383e-01 4.30480346e-03] [9.75804397e-01 1.52057383e-01 4.95695197e-01] [2.41956034e-02 1.52057383e-01 4.30480346e-03] [5.24195603e-01 3.47942617e-01 5.04304803e-01] [4.75804397e-01 3.47942617e-01 9.95695197e-01] [2.41956034e-02 8.47942617e-01 5.04304803e-01] [9.75804397e-01 8.47942617e-01 9.95695197e-01] [6.04732529e-01 6.74584181e-01 6.77504565e-01] [3.95267471e-01 6.74584181e-01 8.22495435e-01] [1.04732529e-01 1.74584181e-01 6.77504565e-01] [8.95267471e-01 1.74584181e-01 8.22495435e-01] [3.95267471e-01 3.25415819e-01 3.22495435e-01] [6.04732529e-01 3.25415819e-01 1.77504565e-01] [8.95267471e-01 8.25415819e-01 3.22495435e-01] [1.04732529e-01 8.25415819e-01 1.77504565e-01] [5.66257297e-01 6.09816915e-01 4.92404253e-01] [4.33742703e-01 6.09816915e-01 7.59574672e-03] [6.62572973e-02 1.09816915e-01 4.92404253e-01] [9.33742703e-01 1.09816915e-01 7.59574672e-03] [4.33742703e-01 3.90183085e-01 5.07595747e-01] [5.66257297e-01 3.90183085e-01 9.92404253e-01] [9.33742703e-01 8.90183085e-01 5.07595747e-01] [6.62572973e-02 8.90183085e-01 9.92404253e-01] [4.49549539e-01 8.91376039e-01 6.39749443e-01] [5.50450461e-01 8.91376039e-01 8.60250557e-01] [9.49549539e-01 3.91376039e-01 6.39749443e-01] [5.04504606e-02 3.91376039e-01 8.60250557e-01] [5.50450461e-01 1.08623961e-01 3.60250557e-01] [4.49549539e-01 1.08623961e-01 1.39749443e-01] [5.04504606e-02 6.08623961e-01 3.60250557e-01] [9.49549539e-01 6.08623961e-01 1.39749443e-01] [6.68138413e-01 7.83134213e-01 6.21824571e-01] [3.31861587e-01 7.83134213e-01 8.78175429e-01] [1.68138413e-01 2.83134213e-01 6.21824571e-01] [8.31861587e-01 2.83134213e-01 8.78175429e-01] [3.31861587e-01 2.16865787e-01 3.78175429e-01] [6.68138413e-01 2.16865787e-01 1.21824571e-01] [8.31861587e-01 7.16865787e-01 3.78175429e-01] [1.68138413e-01 7.16865787e-01 1.21824571e-01] [6.32671392e-01 9.08263690e-01 7.35933330e-01] [3.67328608e-01 9.08263690e-01 7.64066670e-01] [1.32671392e-01 4.08263690e-01 7.35933330e-01] [8.67328608e-01 4.08263690e-01 7.64066670e-01] [3.67328608e-01 9.17363098e-02 2.64066670e-01] [6.32671392e-01 9.17363098e-02 2.35933330e-01] [8.67328608e-01 5.91736310e-01 2.64066670e-01] [1.32671392e-01 5.91736310e-01 2.35933330e-01] [6.37381609e-01 3.87524195e-02 6.05446732e-01] [3.62618391e-01 3.87524195e-02 8.94553268e-01] [1.37381609e-01 5.38752419e-01 6.05446732e-01] [8.62618391e-01 5.38752419e-01 8.94553268e-01] [3.62618391e-01 9.61247581e-01 3.94553268e-01] [6.37381609e-01 9.61247581e-01 1.05446732e-01] [8.62618391e-01 4.61247581e-01 3.94553268e-01] [1.37381609e-01 4.61247581e-01 1.05446732e-01]] cellpar = Cell([[25.618752832446912, -5.357864740285064e-20, -0.024750682334481237], [-3.139442954505783e-20, 15.356442958053895, -2.0362522307772122e-18], [0.7414283193843335, -1.324308408854013e-18, 9.947860759404385]]) forces = [[ 3.98287132e-30 -1.94820346e-09 2.58330243e-28] [ 3.99715071e-30 -1.94820346e-09 2.58521832e-28] [-3.98287132e-30 1.94820346e-09 -2.58330243e-28] [-3.98287132e-30 1.94820346e-09 -2.58330243e-28] [-4.44294570e-09 1.70716568e-10 1.16922920e-09] [ 4.44294570e-09 1.70716568e-10 -1.16922920e-09] [-4.44294570e-09 1.70716568e-10 1.16922920e-09] [ 4.44294570e-09 1.70716568e-10 -1.16922920e-09] [ 4.44294570e-09 -1.70716568e-10 -1.16922920e-09] [-4.44294570e-09 -1.70716568e-10 1.16922920e-09] [ 4.44294570e-09 -1.70716568e-10 -1.16922920e-09] [-4.44294570e-09 -1.70716568e-10 1.16922920e-09] [ 2.26328127e-09 -5.08376698e-09 1.48139604e-09] [-2.26328127e-09 -5.08376698e-09 -1.48139604e-09] [ 2.26328127e-09 -5.08376698e-09 1.48139604e-09] [-2.26328127e-09 -5.08376698e-09 -1.48139604e-09] [-2.26328127e-09 5.08376698e-09 -1.48139604e-09] [ 2.26328127e-09 5.08376698e-09 1.48139604e-09] [-2.26328127e-09 5.08376698e-09 -1.48139604e-09] [ 2.26328127e-09 5.08376698e-09 1.48139604e-09] [ 7.92031958e-10 1.11725185e-10 -5.90858113e-09] [-7.92031958e-10 1.11725185e-10 5.90858113e-09] [ 7.92031958e-10 1.11725185e-10 -5.90858113e-09] [-7.92031958e-10 1.11725185e-10 5.90858113e-09] [-7.92031958e-10 -1.11725185e-10 5.90858113e-09] [ 7.92031958e-10 -1.11725185e-10 -5.90858113e-09] [-7.92031958e-10 -1.11725185e-10 5.90858113e-09] [ 7.92031958e-10 -1.11725185e-10 -5.90858113e-09] [-6.24898955e-09 1.24376855e-09 -1.14074911e-09] [ 6.24898955e-09 1.24376855e-09 1.14074911e-09] [-6.24898955e-09 1.24376855e-09 -1.14074911e-09] [ 6.24898955e-09 1.24376855e-09 1.14074911e-09] [ 6.24898955e-09 -1.24376855e-09 1.14074911e-09] [-6.24898955e-09 -1.24376855e-09 -1.14074911e-09] [ 6.24898955e-09 -1.24376855e-09 1.14074911e-09] [-6.24898955e-09 -1.24376855e-09 -1.14074911e-09] [-1.17189170e-10 5.24527431e-09 -6.01323005e-10] [ 1.17189170e-10 5.24527431e-09 6.01323005e-10] [-1.17189170e-10 5.24527431e-09 -6.01323005e-10] [ 1.17189170e-10 5.24527431e-09 6.01323005e-10] [ 1.17189170e-10 -5.24527431e-09 6.01323005e-10] [-1.17189170e-10 -5.24527431e-09 -6.01323005e-10] [ 1.17189170e-10 -5.24527431e-09 6.01323005e-10] [-1.17189170e-10 -5.24527431e-09 -6.01323005e-10] [ 1.34002482e-09 -2.04094418e-09 2.25556642e-09] [-1.34002482e-09 -2.04094418e-09 -2.25556642e-09] [ 1.34002482e-09 -2.04094418e-09 2.25556642e-09] [-1.34002482e-09 -2.04094418e-09 -2.25556642e-09] [-1.34002482e-09 2.04094418e-09 -2.25556642e-09] [ 1.34002482e-09 2.04094418e-09 2.25556642e-09] [-1.34002482e-09 2.04094418e-09 -2.25556642e-09] [ 1.34002482e-09 2.04094418e-09 2.25556642e-09] [-9.21694883e-10 -8.82156362e-10 2.29651133e-09] [ 9.21694883e-10 -8.82156362e-10 -2.29651133e-09] [-9.21694883e-10 -8.82156362e-10 2.29651133e-09] [ 9.21694883e-10 -8.82156362e-10 -2.29651133e-09] [ 9.21694883e-10 8.82156362e-10 -2.29651133e-09] [-9.21694883e-10 8.82156362e-10 2.29651133e-09] [ 9.21694883e-10 8.82156362e-10 -2.29651133e-09] [-9.21694883e-10 8.82156362e-10 2.29651133e-09] [ 7.11533517e-09 -1.93800453e-09 4.95778130e-09] [-7.11533517e-09 -1.93800453e-09 -4.95778130e-09] [ 7.11533517e-09 -1.93800453e-09 4.95778130e-09] [-7.11533517e-09 -1.93800453e-09 -4.95778130e-09] [-7.11533517e-09 1.93800453e-09 -4.95778130e-09] [ 7.11533517e-09 1.93800453e-09 4.95778130e-09] [-7.11533517e-09 1.93800453e-09 -4.95778130e-09] [ 7.11533517e-09 1.93800453e-09 4.95778130e-09] [ 3.27383108e-10 4.39258890e-09 -4.83383125e-09] [-3.27383108e-10 4.39258890e-09 4.83383125e-09] [ 3.27383108e-10 4.39258890e-09 -4.83383125e-09] [-3.27383108e-10 4.39258890e-09 4.83383125e-09] [-3.27383108e-10 -4.39258890e-09 4.83383125e-09] [ 3.27383108e-10 -4.39258890e-09 -4.83383125e-09] [-3.27383108e-10 -4.39258890e-09 4.83383125e-09] [ 3.27383108e-10 -4.39258890e-09 -4.83383125e-09] [-2.76141684e-09 1.64464164e-09 -7.30546011e-10] [ 2.76141684e-09 1.64464164e-09 7.30546011e-10] [-2.76141684e-09 1.64464164e-09 -7.30546011e-10] [ 2.76141684e-09 1.64464164e-09 7.30546011e-10] [ 2.76141684e-09 -1.64464164e-09 7.30546011e-10] [-2.76141684e-09 -1.64464164e-09 -7.30546011e-10] [ 2.76141684e-09 -1.64464164e-09 7.30546011e-10] [-2.76141684e-09 -1.64464164e-09 -7.30546011e-10] [ 3.58137324e-09 -1.66018435e-09 -3.72109436e-10] [-3.58137324e-09 -1.66018435e-09 3.72109436e-10] [ 3.58137324e-09 -1.66018435e-09 -3.72109436e-10] [-3.58137324e-09 -1.66018435e-09 3.72109436e-10] [-3.58137324e-09 1.66018435e-09 3.72109436e-10] [ 3.58137324e-09 1.66018435e-09 -3.72109436e-10] [-3.58137324e-09 1.66018435e-09 3.72109436e-10] [ 3.58137324e-09 1.66018435e-09 -3.72109436e-10] [-6.57115984e-10 -7.13687399e-09 -5.63688730e-10] [ 6.57115984e-10 -7.13687399e-09 5.63688730e-10] [-6.57115984e-10 -7.13687399e-09 -5.63688730e-10] [ 6.57115984e-10 -7.13687399e-09 5.63688730e-10] [ 6.57115984e-10 7.13687399e-09 5.63688730e-10] [-6.57115984e-10 7.13687399e-09 -5.63688730e-10] [ 6.57115984e-10 7.13687399e-09 5.63688730e-10] [-6.57115984e-10 7.13687399e-09 -5.63688730e-10] [-7.92289255e-11 -3.18050247e-09 1.08780264e-09] [ 7.92289255e-11 -3.18050247e-09 -1.08780264e-09] [-7.92289255e-11 -3.18050247e-09 1.08780264e-09] [ 7.92289255e-11 -3.18050247e-09 -1.08780264e-09] [ 7.92289255e-11 3.18050247e-09 -1.08780264e-09] [-7.92289255e-11 3.18050247e-09 1.08780264e-09] [ 7.92289255e-11 3.18050247e-09 -1.08780264e-09] [-7.92289255e-11 3.18050247e-09 1.08780264e-09] [ 4.52501215e-09 2.53375021e-09 -3.73675951e-09] [-4.52501215e-09 2.53375021e-09 3.73675951e-09] [ 4.52501215e-09 2.53375021e-09 -3.73675951e-09] [-4.52501215e-09 2.53375021e-09 3.73675951e-09] [-4.52501215e-09 -2.53375021e-09 3.73675951e-09] [ 4.52501215e-09 -2.53375021e-09 -3.73675951e-09] [-4.52501215e-09 -2.53375021e-09 3.73675951e-09] [ 4.52501215e-09 -2.53375021e-09 -3.73675951e-09] [ 7.01235050e-09 1.04964668e-09 5.90631946e-09] [-7.01235050e-09 1.04964668e-09 -5.90631946e-09] [ 7.01235050e-09 1.04964668e-09 5.90631946e-09] [-7.01235050e-09 1.04964668e-09 -5.90631946e-09] [-7.01235050e-09 -1.04964668e-09 -5.90631946e-09] [ 7.01235050e-09 -1.04964668e-09 5.90631946e-09] [-7.01235050e-09 -1.04964668e-09 -5.90631946e-09] [ 7.01235050e-09 -1.04964668e-09 5.90631946e-09] [ 4.09735894e-09 4.46735582e-09 7.07069705e-09] [-4.09735894e-09 4.46735582e-09 -7.07069705e-09] [ 4.09735894e-09 4.46735582e-09 7.07069705e-09] [-4.09735894e-09 4.46735582e-09 -7.07069705e-09] [-4.09735894e-09 -4.46735582e-09 -7.07069705e-09] [ 4.09735894e-09 -4.46735582e-09 7.07069705e-09] [-4.09735894e-09 -4.46735582e-09 -7.07069705e-09] [ 4.09735894e-09 -4.46735582e-09 7.07069705e-09] [ 2.99549777e-09 -1.23133421e-09 -1.15694528e-10] [-2.99549777e-09 -1.23133421e-09 1.15694528e-10] [ 2.99549777e-09 -1.23133421e-09 -1.15694528e-10] [-2.99549777e-09 -1.23133421e-09 1.15694528e-10] [-2.99549777e-09 1.23133421e-09 1.15694528e-10] [ 2.99549777e-09 1.23133421e-09 -1.15694528e-10] [-2.99549777e-09 1.23133421e-09 1.15694528e-10] [ 2.99549777e-09 1.23133421e-09 -1.15694528e-10] [-4.58994638e-09 5.59733045e-09 -6.36313146e-09] [ 4.58994638e-09 5.59733045e-09 6.36313146e-09] [-4.58994638e-09 5.59733045e-09 -6.36313146e-09] [ 4.58994638e-09 5.59733045e-09 6.36313146e-09] [ 4.58994638e-09 -5.59733045e-09 6.36313146e-09] [-4.58994638e-09 -5.59733045e-09 -6.36313146e-09] [ 4.58994638e-09 -5.59733045e-09 6.36313146e-09] [-4.58994638e-09 -5.59733045e-09 -6.36313146e-09] [-9.18680872e-10 1.55830990e-09 2.31444351e-09] [ 9.18680872e-10 1.55830990e-09 -2.31444351e-09] [-9.18680872e-10 1.55830990e-09 2.31444351e-09] [ 9.18680872e-10 1.55830990e-09 -2.31444351e-09] [ 9.18680872e-10 -1.55830990e-09 -2.31444351e-09] [-9.18680872e-10 -1.55830990e-09 2.31444351e-09] [ 9.18680872e-10 -1.55830990e-09 -2.31444351e-09] [-9.18680872e-10 -1.55830990e-09 2.31444351e-09] [ 2.16592321e-09 -2.95715723e-09 -2.05649830e-09] [-2.16592321e-09 -2.95715723e-09 2.05649830e-09] [ 2.16592321e-09 -2.95715723e-09 -2.05649830e-09] [-2.16592321e-09 -2.95715723e-09 2.05649830e-09] [-2.16592321e-09 2.95715723e-09 2.05649830e-09] [ 2.16592321e-09 2.95715723e-09 -2.05649830e-09] [-2.16592321e-09 2.95715723e-09 2.05649830e-09] [ 2.16592321e-09 2.95715723e-09 -2.05649830e-09]] stress = [-1.49037444e-11 6.55661856e-12 1.27158225e-11 1.45588261e-27 1.00452193e-11 -3.51874943e-32] energy per atom = -4.436012287118434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0