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: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== 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 16:11:00 -735.448629 0.6039 BFGS: 1 16:11:00 -735.596941 0.4490 BFGS: 2 16:11:01 -735.745967 0.2181 BFGS: 3 16:11:01 -735.770172 0.2353 BFGS: 4 16:11:01 -735.851720 0.2135 BFGS: 5 16:11:02 -735.875838 0.1909 BFGS: 6 16:11:02 -735.895921 0.1857 BFGS: 7 16:11:02 -735.908472 0.1853 BFGS: 8 16:11:02 -735.919334 0.1875 BFGS: 9 16:11:03 -735.926569 0.1895 BFGS: 10 16:11:03 -735.933915 0.1897 BFGS: 11 16:11:03 -735.943291 0.1867 BFGS: 12 16:11:03 -735.956177 0.1785 BFGS: 13 16:11:04 -735.970893 0.1667 BFGS: 14 16:11:04 -735.985489 0.1549 BFGS: 15 16:11:04 -735.999804 0.1441 BFGS: 16 16:11:05 -736.013211 0.1348 BFGS: 17 16:11:05 -736.025238 0.1268 BFGS: 18 16:11:05 -736.035743 0.1200 BFGS: 19 16:11:05 -736.045073 0.1140 BFGS: 20 16:11:06 -736.054230 0.1080 BFGS: 21 16:11:06 -736.063621 0.1018 BFGS: 22 16:11:06 -736.074157 0.0935 BFGS: 23 16:11:06 -736.082777 0.0847 BFGS: 24 16:11:07 -736.089946 0.0757 BFGS: 25 16:11:07 -736.096360 0.0671 BFGS: 26 16:11:08 -736.103168 0.0657 BFGS: 27 16:11:08 -736.110111 0.0632 BFGS: 28 16:11:09 -736.117110 0.0612 BFGS: 29 16:11:09 -736.122929 0.0546 BFGS: 30 16:11:10 -736.126767 0.0470 BFGS: 31 16:11:10 -736.130071 0.0475 BFGS: 32 16:11:11 -736.132735 0.0407 BFGS: 33 16:11:11 -736.135126 0.0348 BFGS: 34 16:11:11 -736.137032 0.0350 BFGS: 35 16:11:12 -736.138556 0.0380 BFGS: 36 16:11:12 -736.139736 0.0397 BFGS: 37 16:11:12 -736.140595 0.0398 BFGS: 38 16:11:13 -736.141193 0.0389 BFGS: 39 16:11:13 -736.141694 0.0379 BFGS: 40 16:11:13 -736.142218 0.0372 BFGS: 41 16:11:14 -736.142772 0.0372 BFGS: 42 16:11:14 -736.143289 0.0379 BFGS: 43 16:11:14 -736.143736 0.0388 BFGS: 44 16:11:14 -736.144142 0.0394 BFGS: 45 16:11:15 -736.144535 0.0393 BFGS: 46 16:11:15 -736.144925 0.0386 BFGS: 47 16:11:15 -736.145329 0.0374 BFGS: 48 16:11:16 -736.145792 0.0361 BFGS: 49 16:11:16 -736.146331 0.0350 BFGS: 50 16:11:16 -736.146896 0.0343 BFGS: 51 16:11:16 -736.147415 0.0342 BFGS: 52 16:11:17 -736.147891 0.0342 BFGS: 53 16:11:17 -736.148395 0.0338 BFGS: 54 16:11:17 -736.148993 0.0327 BFGS: 55 16:11:17 -736.149686 0.0307 BFGS: 56 16:11:18 -736.150430 0.0281 BFGS: 57 16:11:18 -736.151185 0.0254 BFGS: 58 16:11:18 -736.151943 0.0233 BFGS: 59 16:11:19 -736.152711 0.0240 BFGS: 60 16:11:19 -736.153495 0.0260 BFGS: 61 16:11:19 -736.154299 0.0284 BFGS: 62 16:11:19 -736.155122 0.0255 BFGS: 63 16:11:20 -736.155973 0.0242 BFGS: 64 16:11:20 -736.156871 0.0255 BFGS: 65 16:11:20 -736.157806 0.0291 BFGS: 66 16:11:20 -736.158674 0.0267 BFGS: 67 16:11:21 -736.159342 0.0197 BFGS: 68 16:11:21 -736.159799 0.0154 BFGS: 69 16:11:21 -736.160134 0.0142 BFGS: 70 16:11:21 -736.160400 0.0156 BFGS: 71 16:11:22 -736.160581 0.0102 BFGS: 72 16:11:22 -736.160674 0.0068 BFGS: 73 16:11:22 -736.160723 0.0058 BFGS: 74 16:11:23 -736.160760 0.0062 BFGS: 75 16:11:23 -736.160794 0.0053 BFGS: 76 16:11:23 -736.160823 0.0039 BFGS: 77 16:11:23 -736.160844 0.0029 BFGS: 78 16:11:24 -736.160858 0.0029 BFGS: 79 16:11:24 -736.160868 0.0029 BFGS: 80 16:11:24 -736.160876 0.0025 BFGS: 81 16:11:25 -736.160882 0.0023 BFGS: 82 16:11:25 -736.160889 0.0019 BFGS: 83 16:11:25 -736.160894 0.0018 BFGS: 84 16:11:26 -736.160898 0.0018 BFGS: 85 16:11:26 -736.160900 0.0018 BFGS: 86 16:11:26 -736.160902 0.0018 BFGS: 87 16:11:26 -736.160904 0.0018 BFGS: 88 16:11:27 -736.160907 0.0018 BFGS: 89 16:11:27 -736.160909 0.0018 BFGS: 90 16:11:27 -736.160911 0.0018 BFGS: 91 16:11:27 -736.160912 0.0018 BFGS: 92 16:11:27 -736.160913 0.0017 BFGS: 93 16:11:28 -736.160913 0.0017 BFGS: 94 16:11:28 -736.160914 0.0016 BFGS: 95 16:11:28 -736.160915 0.0016 BFGS: 96 16:11:28 -736.160916 0.0016 BFGS: 97 16:11:29 -736.160917 0.0016 BFGS: 98 16:11:29 -736.160918 0.0016 BFGS: 99 16:11:29 -736.160919 0.0016 BFGS: 100 16:11:29 -736.160920 0.0015 BFGS: 101 16:11:30 -736.160921 0.0014 BFGS: 102 16:11:30 -736.160923 0.0013 BFGS: 103 16:11:30 -736.160925 0.0017 BFGS: 104 16:11:31 -736.160929 0.0018 BFGS: 105 16:11:31 -736.160933 0.0015 BFGS: 106 16:11:31 -736.160937 0.0015 BFGS: 107 16:11:31 -736.160940 0.0013 BFGS: 108 16:11:32 -736.160943 0.0017 BFGS: 109 16:11:32 -736.160946 0.0016 BFGS: 110 16:11:32 -736.160948 0.0012 BFGS: 111 16:11:33 -736.160950 0.0012 BFGS: 112 16:11:33 -736.160952 0.0015 BFGS: 113 16:11:33 -736.160954 0.0017 BFGS: 114 16:11:33 -736.160956 0.0015 BFGS: 115 16:11:34 -736.160958 0.0011 BFGS: 116 16:11:34 -736.160958 0.0006 BFGS: 117 16:11:34 -736.160959 0.0004 BFGS: 118 16:11:35 -736.160959 0.0004 BFGS: 119 16:11:35 -736.160959 0.0004 BFGS: 120 16:11:35 -736.160959 0.0004 BFGS: 121 16:11:36 -736.160960 0.0004 BFGS: 122 16:11:36 -736.160960 0.0002 BFGS: 123 16:11:36 -736.160960 0.0002 BFGS: 124 16:11:37 -736.160960 0.0002 BFGS: 125 16:11:37 -736.160960 0.0003 BFGS: 126 16:11:37 -736.160960 0.0002 BFGS: 127 16:11:38 -736.160960 0.0002 BFGS: 128 16:11:38 -736.160960 0.0001 BFGS: 129 16:11:38 -736.160960 0.0001 BFGS: 130 16:11:39 -736.160960 0.0001 BFGS: 131 16:11:39 -736.160960 0.0001 BFGS: 132 16:11:39 -736.160960 0.0001 BFGS: 133 16:11:40 -736.160960 0.0001 BFGS: 134 16:11:40 -736.160960 0.0001 BFGS: 135 16:11:40 -736.160960 0.0001 BFGS: 136 16:11:40 -736.160960 0.0001 BFGS: 137 16:11:41 -736.160960 0.0001 BFGS: 138 16:11:41 -736.160960 0.0001 BFGS: 139 16:11:41 -736.160960 0.0001 BFGS: 140 16:11:42 -736.160960 0.0001 BFGS: 141 16:11:42 -736.160960 0.0001 BFGS: 142 16:11:42 -736.160960 0.0001 BFGS: 143 16:11:43 -736.160960 0.0001 BFGS: 144 16:11:43 -736.160960 0.0001 BFGS: 145 16:11:43 -736.160960 0.0001 BFGS: 146 16:11:44 -736.160960 0.0001 BFGS: 147 16:11:44 -736.160960 0.0001 BFGS: 148 16:11:45 -736.160960 0.0001 BFGS: 149 16:11:45 -736.160960 0.0001 BFGS: 150 16:11:45 -736.160960 0.0001 BFGS: 151 16:11:46 -736.160960 0.0001 BFGS: 152 16:11:46 -736.160960 0.0001 BFGS: 153 16:11:47 -736.160960 0.0001 BFGS: 154 16:11:47 -736.160960 0.0001 BFGS: 155 16:11:48 -736.160960 0.0001 BFGS: 156 16:11:48 -736.160960 0.0000 BFGS: 157 16:11:48 -736.160960 0.0000 BFGS: 158 16:11:49 -736.160960 0.0000 BFGS: 159 16:11:49 -736.160960 0.0000 BFGS: 160 16:11:50 -736.160960 0.0000 BFGS: 161 16:11:50 -736.160960 0.0000 BFGS: 162 16:11:50 -736.160960 0.0000 BFGS: 163 16:11:51 -736.160960 0.0000 BFGS: 164 16:11:51 -736.160960 0.0000 BFGS: 165 16:11:52 -736.160960 0.0000 BFGS: 166 16:11:52 -736.160960 0.0000 BFGS: 167 16:11:52 -736.160960 0.0000 BFGS: 168 16:11:53 -736.160960 0.0000 BFGS: 169 16:11:53 -736.160960 0.0000 BFGS: 170 16:11:53 -736.160960 0.0000 BFGS: 171 16:11:53 -736.160960 0.0000 BFGS: 172 16:11:54 -736.160960 0.0000 BFGS: 173 16:11:54 -736.160960 0.0000 BFGS: 174 16:11:54 -736.160960 0.0000 BFGS: 175 16:11:54 -736.160960 0.0000 BFGS: 176 16:11:55 -736.160960 0.0000 BFGS: 177 16:11:55 -736.160960 0.0000 BFGS: 178 16:11:55 -736.160960 0.0000 BFGS: 179 16:11:55 -736.160960 0.0000 BFGS: 180 16:11:56 -736.160960 0.0000 BFGS: 181 16:11:56 -736.160960 0.0000 BFGS: 182 16:11:56 -736.160960 0.0000 BFGS: 183 16:11:57 -736.160960 0.0000 BFGS: 184 16:11:57 -736.160960 0.0000 BFGS: 185 16:11:57 -736.160960 0.0000 BFGS: 186 16:11:58 -736.160960 0.0000 BFGS: 187 16:11:58 -736.160960 0.0000 BFGS: 188 16:11:58 -736.160960 0.0000 BFGS: 189 16:11:58 -736.160960 0.0000 BFGS: 190 16:11:59 -736.160960 0.0000 BFGS: 191 16:11:59 -736.160960 0.0000 BFGS: 192 16:11:59 -736.160960 0.0000 BFGS: 193 16:11:59 -736.160960 0.0000 BFGS: 194 16:12:00 -736.160960 0.0000 BFGS: 195 16:12:00 -736.160960 0.0000 BFGS: 196 16:12:00 -736.160960 0.0000 BFGS: 197 16:12:00 -736.160960 0.0000 BFGS: 198 16:12:01 -736.160960 0.0000 BFGS: 199 16:12:01 -736.160960 0.0000 BFGS: 200 16:12:02 -736.160960 0.0000 BFGS: 201 16:12:02 -736.160960 0.0000 BFGS: 202 16:12:02 -736.160960 0.0000 BFGS: 203 16:12:02 -736.160960 0.0000 BFGS: 204 16:12:03 -736.160960 0.0000 BFGS: 205 16:12:03 -736.160960 0.0000 BFGS: 206 16:12:03 -736.160960 0.0000 BFGS: 207 16:12:04 -736.160960 0.0000 BFGS: 208 16:12:04 -736.160960 0.0000 Minimization converged after 208 steps. Maximum force component: 9.045565274785375e-09 eV/Angstrom Maximum stress component: 2.11090942722945e-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. 0.49817692 0.25 ] [0.5 0.99817692 0.25 ] [1. 0.50182308 0.75 ] [0.5 0.00182308 0.75 ] [0.3104148 0.96322158 0.6011089 ] [0.6895852 0.96322158 0.8988911 ] [0.8104148 0.46322158 0.6011089 ] [0.1895852 0.46322158 0.8988911 ] [0.6895852 0.03677842 0.3988911 ] [0.3104148 0.03677842 0.1011089 ] [0.1895852 0.53677842 0.3988911 ] [0.8104148 0.53677842 0.1011089 ] [0.14605386 0.06553176 0.80087599] [0.85394614 0.06553176 0.69912401] [0.64605386 0.56553176 0.80087599] [0.35394614 0.56553176 0.69912401] [0.85394614 0.93446824 0.19912401] [0.14605386 0.93446824 0.30087599] [0.35394614 0.43446824 0.19912401] [0.64605386 0.43446824 0.30087599] [0.14753726 0.93302417 0.67508069] [0.85246274 0.93302417 0.82491931] [0.64753726 0.43302417 0.67508069] [0.35246274 0.43302417 0.82491931] [0.85246274 0.06697583 0.32491931] [0.14753726 0.06697583 0.17508069] [0.35246274 0.56697583 0.32491931] [0.64753726 0.56697583 0.17508069] [0.09063696 0.95893369 0.49745321] [0.90936304 0.95893369 0.00254679] [0.59063696 0.45893369 0.49745321] [0.40936304 0.45893369 0.00254679] [0.90936304 0.04106631 0.50254679] [0.09063696 0.04106631 0.99745321] [0.40936304 0.54106631 0.50254679] [0.59063696 0.54106631 0.99745321] [0.60712986 0.31629309 0.80416379] [0.39287014 0.31629309 0.69583621] [0.10712986 0.81629309 0.80416379] [0.89287014 0.81629309 0.69583621] [0.39287014 0.68370691 0.19583621] [0.60712986 0.68370691 0.30416379] [0.89287014 0.18370691 0.19583621] [0.10712986 0.18370691 0.30416379] [0.540338 0.24721555 0.68264271] [0.459662 0.24721555 0.81735729] [0.040338 0.74721555 0.68264271] [0.959662 0.74721555 0.81735729] [0.459662 0.75278445 0.31735729] [0.540338 0.75278445 0.18264271] [0.959662 0.25278445 0.31735729] [0.040338 0.25278445 0.18264271] [0.77460227 0.12903961 0.63709726] [0.22539773 0.12903961 0.86290274] [0.27460227 0.62903961 0.63709726] [0.72539773 0.62903961 0.86290274] [0.22539773 0.87096039 0.36290274] [0.77460227 0.87096039 0.13709726] [0.72539773 0.37096039 0.36290274] [0.27460227 0.37096039 0.13709726] [0.2546942 0.76568016 0.75253478] [0.7453058 0.76568016 0.74746522] [0.7546942 0.26568016 0.75253478] [0.2453058 0.26568016 0.74746522] [0.7453058 0.23431984 0.24746522] [0.2546942 0.23431984 0.25253478] [0.2453058 0.73431984 0.24746522] [0.7546942 0.73431984 0.25253478] [0.67476262 0.22637068 0.88404584] [0.32523738 0.22637068 0.61595416] [0.17476262 0.72637068 0.88404584] [0.82523738 0.72637068 0.61595416] [0.32523738 0.77362932 0.11595416] [0.67476262 0.77362932 0.38404584] [0.82523738 0.27362932 0.11595416] [0.17476262 0.27362932 0.38404584] [0.69514248 0.09325522 0.76752292] [0.30485752 0.09325522 0.73247708] [0.19514248 0.59325522 0.76752292] [0.80485752 0.59325522 0.73247708] [0.30485752 0.90674478 0.23247708] [0.69514248 0.90674478 0.26752292] [0.80485752 0.40674478 0.23247708] [0.19514248 0.40674478 0.26752292] [0.55382225 0.09864151 0.60180895] [0.44617775 0.09864151 0.89819105] [0.05382225 0.59864151 0.60180895] [0.94617775 0.59864151 0.89819105] [0.44617775 0.90135849 0.39819105] [0.55382225 0.90135849 0.10180895] [0.94617775 0.40135849 0.39819105] [0.05382225 0.40135849 0.10180895] [0.23267875 0.88071334 0.59978905] [0.76732125 0.88071334 0.90021095] [0.73267875 0.38071334 0.59978905] [0.26732125 0.38071334 0.90021095] [0.76732125 0.11928666 0.40021095] [0.23267875 0.11928666 0.09978905] [0.26732125 0.61928666 0.40021095] [0.73267875 0.61928666 0.09978905] [0.53701232 0.74287057 0.81205423] [0.46298768 0.74287057 0.68794577] [0.03701232 0.24287057 0.81205423] [0.96298768 0.24287057 0.68794577] [0.46298768 0.25712943 0.18794577] [0.53701232 0.25712943 0.31205423] [0.96298768 0.75712943 0.18794577] [0.03701232 0.75712943 0.31205423] [0.47547072 0.6525732 0.49543247] [0.52452928 0.6525732 0.00456753] [0.97547072 0.1525732 0.49543247] [0.02452928 0.1525732 0.00456753] [0.52452928 0.3474268 0.50456753] [0.47547072 0.3474268 0.99543247] [0.02452928 0.8474268 0.50456753] [0.97547072 0.8474268 0.99543247] [0.60494493 0.6752884 0.67889205] [0.39505507 0.6752884 0.82110795] [0.10494493 0.1752884 0.67889205] [0.89505507 0.1752884 0.82110795] [0.39505507 0.3247116 0.32110795] [0.60494493 0.3247116 0.17889205] [0.89505507 0.8247116 0.32110795] [0.10494493 0.8247116 0.17889205] [0.56553414 0.61053318 0.49341661] [0.43446586 0.61053318 0.00658339] [0.06553414 0.11053318 0.49341661] [0.93446586 0.11053318 0.00658339] [0.43446586 0.38946682 0.50658339] [0.56553414 0.38946682 0.99341661] [0.93446586 0.88946682 0.50658339] [0.06553414 0.88946682 0.99341661] [0.44836442 0.89413846 0.63971327] [0.55163558 0.89413846 0.86028673] [0.94836442 0.39413846 0.63971327] [0.05163558 0.39413846 0.86028673] [0.55163558 0.10586154 0.36028673] [0.44836442 0.10586154 0.13971327] [0.05163558 0.60586154 0.36028673] [0.94836442 0.60586154 0.13971327] [0.66916651 0.78380866 0.62280683] [0.33083349 0.78380866 0.87719317] [0.16916651 0.28380866 0.62280683] [0.83083349 0.28380866 0.87719317] [0.33083349 0.21619134 0.37719317] [0.66916651 0.21619134 0.12280683] [0.83083349 0.71619134 0.37719317] [0.16916651 0.71619134 0.12280683] [0.63379334 0.90901471 0.73533218] [0.36620666 0.90901471 0.76466782] [0.13379334 0.40901471 0.73533218] [0.86620666 0.40901471 0.76466782] [0.36620666 0.09098529 0.26466782] [0.63379334 0.09098529 0.23533218] [0.86620666 0.59098529 0.26466782] [0.13379334 0.59098529 0.23533218] [0.63910973 0.04006834 0.60540433] [0.36089027 0.04006834 0.89459567] [0.13910973 0.54006834 0.60540433] [0.86089027 0.54006834 0.89459567] [0.36089027 0.95993166 0.39459567] [0.63910973 0.95993166 0.10540433] [0.86089027 0.45993166 0.39459567] [0.13910973 0.45993166 0.10540433]] cellpar = Cell([[25.384243611773257, 2.940744510900036e-19, -0.09349998589952241], [1.7990181129994495e-19, 15.078372316912866, -7.401562934613595e-19], [0.7079374378037515, -4.646039876034607e-19, 9.8584568969046]]) forces = [[ 6.14952065e-29 5.06684287e-09 -2.51638504e-28] [ 6.01738586e-29 5.06684287e-09 -2.52606013e-28] [-6.02436666e-29 -5.06684287e-09 2.51633894e-28] [-6.09392446e-29 -5.06684287e-09 2.50664081e-28] [-1.52709519e-09 -2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 -2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 -2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 -2.42984897e-09 -9.04556527e-09] [ 1.52709519e-09 2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 2.42984897e-09 9.04556527e-09] [-1.81071764e-10 -6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 -6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 -6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 -6.07078957e-09 -1.90788627e-09] [ 1.81071764e-10 6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 6.07078957e-09 1.90788627e-09] [-1.06055129e-09 -3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 -3.42927326e-09 4.29092524e-11] [-1.06055129e-09 -3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 -3.42927326e-09 4.29092524e-11] [ 1.06055129e-09 3.42927326e-09 4.29092524e-11] [-1.06055129e-09 3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 3.42927326e-09 4.29092524e-11] [-1.06055129e-09 3.42927326e-09 -4.29092524e-11] [-2.19105039e-10 -3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 -3.11761684e-09 3.26950643e-09] [-2.19105039e-10 -3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 -3.11761684e-09 3.26950643e-09] [ 2.19105039e-10 3.11761684e-09 3.26950643e-09] [-2.19105039e-10 3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 3.11761684e-09 3.26950643e-09] [-2.19105039e-10 3.11761684e-09 -3.26950643e-09] [-2.32220387e-09 -2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 -2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 -2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 -2.95428475e-09 -2.45331515e-09] [ 2.32220387e-09 2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 2.95428475e-09 2.45331515e-09] [-1.52479283e-09 5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 5.18962149e-09 2.09152488e-09] [-1.52479283e-09 5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 5.18962149e-09 2.09152488e-09] [ 1.52479283e-09 -5.18962149e-09 2.09152488e-09] [-1.52479283e-09 -5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 -5.18962149e-09 2.09152488e-09] [-1.52479283e-09 -5.18962149e-09 -2.09152488e-09] [ 5.80837977e-09 5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 5.43796181e-09 8.03981802e-10] [-5.80837977e-09 -5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 -5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 -5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 -5.43796181e-09 -8.03981802e-10] [-2.67819099e-09 2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 2.70859189e-09 -1.62528058e-09] [ 2.67819099e-09 -2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 -2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 -2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 -2.70859189e-09 1.62528058e-09] [-2.47799628e-09 7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 7.46057852e-09 -1.60206504e-10] [ 2.47799628e-09 -7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 -7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 -7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 -7.46057852e-09 1.60206504e-10] [ 2.55569794e-09 1.42543530e-09 4.66521950e-09] [-2.55569794e-09 1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 1.42543530e-09 4.66521950e-09] [-2.55569794e-09 1.42543530e-09 -4.66521950e-09] [-2.55569794e-09 -1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 -1.42543530e-09 4.66521950e-09] [-2.55569794e-09 -1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 -1.42543530e-09 4.66521950e-09] [ 1.17518072e-09 -1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 -1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 -1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 -1.40518602e-09 8.37323871e-10] [-1.17518072e-09 1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 1.40518602e-09 -8.37323871e-10] [ 5.80259361e-10 1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 1.47713921e-09 3.86445490e-09] [-5.80259361e-10 -1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 -1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 -1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 -1.47713921e-09 -3.86445490e-09] [-1.85947818e-09 -7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 -7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 -7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 -7.05987003e-09 -4.50111093e-10] [ 1.85947818e-09 7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 7.05987003e-09 4.50111093e-10] [ 3.82141819e-09 -3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 -3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 -3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 -3.36228471e-09 1.51730891e-09] [-3.82141819e-09 3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 3.36228471e-09 -1.51730891e-09] [ 7.41581688e-09 -4.52413769e-09 2.94879916e-09] [-7.41581688e-09 -4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 -4.52413769e-09 2.94879916e-09] [-7.41581688e-09 -4.52413769e-09 -2.94879916e-09] [-7.41581688e-09 4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 4.52413769e-09 2.94879916e-09] [-7.41581688e-09 4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 4.52413769e-09 2.94879916e-09] [ 5.86694614e-09 -2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 -2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 -2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 -2.30258364e-09 1.09192914e-09] [-5.86694614e-09 2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 2.30258364e-09 -1.09192914e-09] [ 9.09492531e-10 -8.44606423e-09 2.46007394e-10] [-9.09492531e-10 -8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 -8.44606423e-09 2.46007394e-10] [-9.09492531e-10 -8.44606423e-09 -2.46007394e-10] [-9.09492531e-10 8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 8.44606423e-09 2.46007394e-10] [-9.09492531e-10 8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 8.44606423e-09 2.46007394e-10] [-2.07416963e-09 -1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 -1.99261150e-10 2.05948190e-09] [-2.07416963e-09 -1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 -1.99261150e-10 2.05948190e-09] [ 2.07416963e-09 1.99261150e-10 2.05948190e-09] [-2.07416963e-09 1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 1.99261150e-10 2.05948190e-09] [-2.07416963e-09 1.99261150e-10 -2.05948190e-09] [ 3.52144788e-09 7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 7.22914773e-09 2.11563428e-09] [-3.52144788e-09 -7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 -7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 -7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 -7.22914773e-09 -2.11563428e-09] [ 6.58228269e-09 3.66254761e-09 2.28948593e-09] [-6.58228269e-09 3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 3.66254761e-09 2.28948593e-09] [-6.58228269e-09 3.66254761e-09 -2.28948593e-09] [-6.58228269e-09 -3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 -3.66254761e-09 2.28948593e-09] [-6.58228269e-09 -3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 -3.66254761e-09 2.28948593e-09]] stress = [ 2.11090943e-11 9.47556617e-13 9.86309827e-12 -2.14573127e-31 1.79552630e-11 -2.48238821e-31] energy per atom = -4.48878634226796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0