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_1994_SiC__MO_794973922560_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 16:19:22 -735.448629 0.603925 BFGS: 1 16:19:23 -735.596941 0.449040 BFGS: 2 16:19:25 -735.745967 0.218143 BFGS: 3 16:19:25 -735.770172 0.235295 BFGS: 4 16:19:26 -735.851720 0.213475 BFGS: 5 16:19:27 -735.875838 0.190885 BFGS: 6 16:19:27 -735.895921 0.185716 BFGS: 7 16:19:28 -735.908472 0.185307 BFGS: 8 16:19:29 -735.919334 0.187503 BFGS: 9 16:19:30 -735.926569 0.189500 BFGS: 10 16:19:30 -735.933915 0.189747 BFGS: 11 16:19:31 -735.943291 0.186690 BFGS: 12 16:19:32 -735.956177 0.178536 BFGS: 13 16:19:33 -735.970893 0.166698 BFGS: 14 16:19:33 -735.985489 0.154857 BFGS: 15 16:19:33 -735.999804 0.144087 BFGS: 16 16:19:34 -736.013211 0.134758 BFGS: 17 16:19:35 -736.025238 0.126825 BFGS: 18 16:19:36 -736.035743 0.120037 BFGS: 19 16:19:36 -736.045073 0.113988 BFGS: 20 16:19:37 -736.054230 0.108003 BFGS: 21 16:19:38 -736.063621 0.101829 BFGS: 22 16:19:38 -736.074157 0.093511 BFGS: 23 16:19:39 -736.082777 0.084686 BFGS: 24 16:19:39 -736.089946 0.075689 BFGS: 25 16:19:40 -736.096360 0.067108 BFGS: 26 16:19:40 -736.103168 0.065653 BFGS: 27 16:19:41 -736.110111 0.063165 BFGS: 28 16:19:42 -736.117110 0.061186 BFGS: 29 16:19:43 -736.122929 0.054609 BFGS: 30 16:19:44 -736.126767 0.046996 BFGS: 31 16:19:45 -736.130071 0.047503 BFGS: 32 16:19:46 -736.132735 0.040726 BFGS: 33 16:19:47 -736.135126 0.034846 BFGS: 34 16:19:47 -736.137032 0.035020 BFGS: 35 16:19:48 -736.138556 0.038044 BFGS: 36 16:19:49 -736.139736 0.039700 BFGS: 37 16:19:50 -736.140595 0.039756 BFGS: 38 16:19:50 -736.141193 0.038871 BFGS: 39 16:19:51 -736.141694 0.037868 BFGS: 40 16:19:51 -736.142218 0.037196 BFGS: 41 16:19:52 -736.142772 0.037199 BFGS: 42 16:19:52 -736.143289 0.037882 BFGS: 43 16:19:53 -736.143736 0.038776 BFGS: 44 16:19:54 -736.144142 0.039356 BFGS: 45 16:19:54 -736.144535 0.039306 BFGS: 46 16:19:55 -736.144925 0.038578 BFGS: 47 16:19:56 -736.145329 0.037411 BFGS: 48 16:19:56 -736.145792 0.036102 BFGS: 49 16:19:57 -736.146331 0.034972 BFGS: 50 16:19:57 -736.146896 0.034337 BFGS: 51 16:19:58 -736.147415 0.034204 BFGS: 52 16:19:59 -736.147891 0.034191 BFGS: 53 16:19:59 -736.148395 0.033838 BFGS: 54 16:20:00 -736.148993 0.032740 BFGS: 55 16:20:01 -736.149686 0.030716 BFGS: 56 16:20:02 -736.150430 0.028068 BFGS: 57 16:20:02 -736.151185 0.025432 BFGS: 58 16:20:03 -736.151943 0.023300 BFGS: 59 16:20:04 -736.152711 0.023995 BFGS: 60 16:20:04 -736.153495 0.025988 BFGS: 61 16:20:05 -736.154299 0.028392 BFGS: 62 16:20:06 -736.155122 0.025519 BFGS: 63 16:20:07 -736.155973 0.024194 BFGS: 64 16:20:08 -736.156871 0.025464 BFGS: 65 16:20:08 -736.157806 0.029131 BFGS: 66 16:20:09 -736.158674 0.026698 BFGS: 67 16:20:09 -736.159342 0.019673 BFGS: 68 16:20:09 -736.159799 0.015402 BFGS: 69 16:20:10 -736.160134 0.014170 BFGS: 70 16:20:10 -736.160400 0.015645 BFGS: 71 16:20:11 -736.160581 0.010229 BFGS: 72 16:20:12 -736.160674 0.006846 BFGS: 73 16:20:12 -736.160723 0.005783 BFGS: 74 16:20:13 -736.160760 0.006178 BFGS: 75 16:20:13 -736.160794 0.005311 BFGS: 76 16:20:14 -736.160823 0.003950 BFGS: 77 16:20:14 -736.160844 0.002926 BFGS: 78 16:20:15 -736.160858 0.002900 BFGS: 79 16:20:15 -736.160868 0.002857 BFGS: 80 16:20:15 -736.160876 0.002485 BFGS: 81 16:20:16 -736.160882 0.002346 BFGS: 82 16:20:16 -736.160889 0.001929 BFGS: 83 16:20:16 -736.160894 0.001833 BFGS: 84 16:20:16 -736.160898 0.001786 BFGS: 85 16:20:17 -736.160900 0.001762 BFGS: 86 16:20:17 -736.160902 0.001766 BFGS: 87 16:20:18 -736.160904 0.001794 BFGS: 88 16:20:18 -736.160907 0.001829 BFGS: 89 16:20:18 -736.160909 0.001849 BFGS: 90 16:20:19 -736.160911 0.001832 BFGS: 91 16:20:20 -736.160912 0.001780 BFGS: 92 16:20:20 -736.160913 0.001718 BFGS: 93 16:20:21 -736.160913 0.001662 BFGS: 94 16:20:21 -736.160914 0.001615 BFGS: 95 16:20:21 -736.160915 0.001585 BFGS: 96 16:20:22 -736.160916 0.001576 BFGS: 97 16:20:22 -736.160917 0.001580 BFGS: 98 16:20:22 -736.160918 0.001580 BFGS: 99 16:20:22 -736.160919 0.001559 BFGS: 100 16:20:23 -736.160920 0.001510 BFGS: 101 16:20:23 -736.160921 0.001433 BFGS: 102 16:20:23 -736.160923 0.001327 BFGS: 103 16:20:24 -736.160925 0.001743 BFGS: 104 16:20:24 -736.160929 0.001832 BFGS: 105 16:20:24 -736.160933 0.001522 BFGS: 106 16:20:24 -736.160937 0.001458 BFGS: 107 16:20:24 -736.160940 0.001349 BFGS: 108 16:20:25 -736.160943 0.001746 BFGS: 109 16:20:25 -736.160946 0.001608 BFGS: 110 16:20:25 -736.160948 0.001185 BFGS: 111 16:20:26 -736.160950 0.001214 BFGS: 112 16:20:26 -736.160952 0.001530 BFGS: 113 16:20:26 -736.160954 0.001654 BFGS: 114 16:20:27 -736.160956 0.001518 BFGS: 115 16:20:27 -736.160958 0.001134 BFGS: 116 16:20:27 -736.160958 0.000618 BFGS: 117 16:20:27 -736.160959 0.000428 BFGS: 118 16:20:28 -736.160959 0.000402 BFGS: 119 16:20:28 -736.160959 0.000377 BFGS: 120 16:20:28 -736.160959 0.000406 BFGS: 121 16:20:29 -736.160960 0.000402 BFGS: 122 16:20:29 -736.160960 0.000240 BFGS: 123 16:20:29 -736.160960 0.000202 BFGS: 124 16:20:30 -736.160960 0.000221 BFGS: 125 16:20:30 -736.160960 0.000267 BFGS: 126 16:20:30 -736.160960 0.000206 BFGS: 127 16:20:30 -736.160960 0.000159 BFGS: 128 16:20:31 -736.160960 0.000116 BFGS: 129 16:20:31 -736.160960 0.000092 BFGS: 130 16:20:31 -736.160960 0.000082 BFGS: 131 16:20:31 -736.160960 0.000083 BFGS: 132 16:20:32 -736.160960 0.000092 BFGS: 133 16:20:32 -736.160960 0.000070 BFGS: 134 16:20:32 -736.160960 0.000064 BFGS: 135 16:20:33 -736.160960 0.000065 BFGS: 136 16:20:33 -736.160960 0.000066 BFGS: 137 16:20:33 -736.160960 0.000066 BFGS: 138 16:20:33 -736.160960 0.000065 BFGS: 139 16:20:34 -736.160960 0.000065 BFGS: 140 16:20:34 -736.160960 0.000064 BFGS: 141 16:20:34 -736.160960 0.000064 BFGS: 142 16:20:34 -736.160960 0.000063 BFGS: 143 16:20:35 -736.160960 0.000063 BFGS: 144 16:20:35 -736.160960 0.000062 BFGS: 145 16:20:35 -736.160960 0.000061 BFGS: 146 16:20:36 -736.160960 0.000060 BFGS: 147 16:20:36 -736.160960 0.000059 BFGS: 148 16:20:36 -736.160960 0.000057 BFGS: 149 16:20:36 -736.160960 0.000052 BFGS: 150 16:20:37 -736.160960 0.000052 BFGS: 151 16:20:37 -736.160960 0.000057 BFGS: 152 16:20:38 -736.160960 0.000061 BFGS: 153 16:20:38 -736.160960 0.000076 BFGS: 154 16:20:39 -736.160960 0.000077 BFGS: 155 16:20:39 -736.160960 0.000053 BFGS: 156 16:20:39 -736.160960 0.000034 BFGS: 157 16:20:40 -736.160960 0.000021 BFGS: 158 16:20:40 -736.160960 0.000011 BFGS: 159 16:20:40 -736.160960 0.000008 BFGS: 160 16:20:40 -736.160960 0.000005 BFGS: 161 16:20:41 -736.160960 0.000004 BFGS: 162 16:20:41 -736.160960 0.000005 BFGS: 163 16:20:41 -736.160960 0.000005 BFGS: 164 16:20:41 -736.160960 0.000004 BFGS: 165 16:20:41 -736.160960 0.000002 BFGS: 166 16:20:42 -736.160960 0.000001 BFGS: 167 16:20:42 -736.160960 0.000001 BFGS: 168 16:20:42 -736.160960 0.000000 BFGS: 169 16:20:42 -736.160960 0.000000 BFGS: 170 16:20:43 -736.160960 0.000000 BFGS: 171 16:20:43 -736.160960 0.000000 BFGS: 172 16:20:43 -736.160960 0.000000 BFGS: 173 16:20:44 -736.160960 0.000000 BFGS: 174 16:20:44 -736.160960 0.000000 BFGS: 175 16:20:45 -736.160960 0.000000 BFGS: 176 16:20:45 -736.160960 0.000000 BFGS: 177 16:20:45 -736.160960 0.000000 BFGS: 178 16:20:46 -736.160960 0.000000 BFGS: 179 16:20:46 -736.160960 0.000000 BFGS: 180 16:20:46 -736.160960 0.000000 BFGS: 181 16:20:47 -736.160960 0.000000 BFGS: 182 16:20:47 -736.160960 0.000000 BFGS: 183 16:20:47 -736.160960 0.000000 BFGS: 184 16:20:47 -736.160960 0.000000 BFGS: 185 16:20:48 -736.160960 0.000000 BFGS: 186 16:20:48 -736.160960 0.000000 BFGS: 187 16:20:48 -736.160960 0.000000 BFGS: 188 16:20:48 -736.160960 0.000000 BFGS: 189 16:20:49 -736.160960 0.000000 BFGS: 190 16:20:49 -736.160960 0.000000 BFGS: 191 16:20:49 -736.160960 0.000000 BFGS: 192 16:20:49 -736.160960 0.000000 BFGS: 193 16:20:50 -736.160960 0.000000 BFGS: 194 16:20:50 -736.160960 0.000000 BFGS: 195 16:20:50 -736.160960 0.000000 BFGS: 196 16:20:50 -736.160960 0.000000 BFGS: 197 16:20:51 -736.160960 0.000000 BFGS: 198 16:20:51 -736.160960 0.000000 BFGS: 199 16:20:51 -736.160960 0.000000 BFGS: 200 16:20:52 -736.160960 0.000000 BFGS: 201 16:20:52 -736.160960 0.000000 BFGS: 202 16:20:52 -736.160960 0.000000 BFGS: 203 16:20:53 -736.160960 0.000000 BFGS: 204 16:20:53 -736.160960 0.000000 BFGS: 205 16:20:53 -736.160960 0.000000 BFGS: 206 16:20:53 -736.160960 0.000000 BFGS: 207 16:20:54 -736.160960 0.000000 BFGS: 208 16:20:54 -736.160960 0.000000 Minimization converged after 208 steps. Maximum force component: 9.04556190324188e-09 eV/Angstrom Maximum stress component: 2.1108756118320627e-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([[25.384243611773254, 1.2245467759135698e-19, -0.09349998589955422], [7.430523535987342e-20, 15.078372316912864, -1.876063467674678e-18], [0.7079374378037601, -1.2103403048609422e-18, 9.8584568969046]]) forces = [[ 2.49688784e-29 5.06680374e-09 -6.30415883e-28] [ 2.49688784e-29 5.06680374e-09 -6.30415883e-28] [-2.50386864e-29 -5.06680374e-09 6.29443764e-28] [-2.49688784e-29 -5.06680374e-09 6.30415883e-28] [-1.52711072e-09 -2.42983715e-09 9.04556190e-09] [ 1.52711072e-09 -2.42983715e-09 -9.04556190e-09] [-1.52711072e-09 -2.42983715e-09 9.04556190e-09] [ 1.52711072e-09 -2.42983715e-09 -9.04556190e-09] [ 1.52711072e-09 2.42983715e-09 -9.04556190e-09] [-1.52711072e-09 2.42983715e-09 9.04556190e-09] [ 1.52711072e-09 2.42983715e-09 -9.04556190e-09] [-1.52711072e-09 2.42983715e-09 9.04556190e-09] [-1.81071925e-10 -6.07081002e-09 1.90787294e-09] [ 1.81071925e-10 -6.07081002e-09 -1.90787294e-09] [-1.81071925e-10 -6.07081002e-09 1.90787294e-09] [ 1.81071925e-10 -6.07081002e-09 -1.90787294e-09] [ 1.81071925e-10 6.07081002e-09 -1.90787294e-09] [-1.81071925e-10 6.07081002e-09 1.90787294e-09] [ 1.81071925e-10 6.07081002e-09 -1.90787294e-09] [-1.81071925e-10 6.07081002e-09 1.90787294e-09] [-1.06058906e-09 -3.42921014e-09 -4.29043332e-11] [ 1.06058906e-09 -3.42921014e-09 4.29043332e-11] [-1.06058906e-09 -3.42921014e-09 -4.29043332e-11] [ 1.06058906e-09 -3.42921014e-09 4.29043332e-11] [ 1.06058906e-09 3.42921014e-09 4.29043332e-11] [-1.06058906e-09 3.42921014e-09 -4.29043332e-11] [ 1.06058906e-09 3.42921014e-09 4.29043332e-11] [-1.06058906e-09 3.42921014e-09 -4.29043332e-11] [-2.19106788e-10 -3.11765445e-09 -3.26948158e-09] [ 2.19106788e-10 -3.11765445e-09 3.26948158e-09] [-2.19106788e-10 -3.11765445e-09 -3.26948158e-09] [ 2.19106788e-10 -3.11765445e-09 3.26948158e-09] [ 2.19106788e-10 3.11765445e-09 3.26948158e-09] [-2.19106788e-10 3.11765445e-09 -3.26948158e-09] [ 2.19106788e-10 3.11765445e-09 3.26948158e-09] [-2.19106788e-10 3.11765445e-09 -3.26948158e-09] [-2.32225046e-09 -2.95431785e-09 2.45330582e-09] [ 2.32225046e-09 -2.95431785e-09 -2.45330582e-09] [-2.32225046e-09 -2.95431785e-09 2.45330582e-09] [ 2.32225046e-09 -2.95431785e-09 -2.45330582e-09] [ 2.32225046e-09 2.95431785e-09 -2.45330582e-09] [-2.32225046e-09 2.95431785e-09 2.45330582e-09] [ 2.32225046e-09 2.95431785e-09 -2.45330582e-09] [-2.32225046e-09 2.95431785e-09 2.45330582e-09] [-1.52479718e-09 5.18965019e-09 -2.09148787e-09] [ 1.52479718e-09 5.18965019e-09 2.09148787e-09] [-1.52479718e-09 5.18965019e-09 -2.09148787e-09] [ 1.52479718e-09 5.18965019e-09 2.09148787e-09] [ 1.52479718e-09 -5.18965019e-09 2.09148787e-09] [-1.52479718e-09 -5.18965019e-09 -2.09148787e-09] [ 1.52479718e-09 -5.18965019e-09 2.09148787e-09] [-1.52479718e-09 -5.18965019e-09 -2.09148787e-09] [ 5.80841631e-09 5.43795923e-09 -8.04001533e-10] [-5.80841631e-09 5.43795923e-09 8.04001533e-10] [ 5.80841631e-09 5.43795923e-09 -8.04001533e-10] [-5.80841631e-09 5.43795923e-09 8.04001533e-10] [-5.80841631e-09 -5.43795923e-09 8.04001533e-10] [ 5.80841631e-09 -5.43795923e-09 -8.04001533e-10] [-5.80841631e-09 -5.43795923e-09 8.04001533e-10] [ 5.80841631e-09 -5.43795923e-09 -8.04001533e-10] [-2.67823604e-09 2.70857724e-09 1.62531556e-09] [ 2.67823604e-09 2.70857724e-09 -1.62531556e-09] [-2.67823604e-09 2.70857724e-09 1.62531556e-09] [ 2.67823604e-09 2.70857724e-09 -1.62531556e-09] [ 2.67823604e-09 -2.70857724e-09 -1.62531556e-09] [-2.67823604e-09 -2.70857724e-09 1.62531556e-09] [ 2.67823604e-09 -2.70857724e-09 -1.62531556e-09] [-2.67823604e-09 -2.70857724e-09 1.62531556e-09] [-2.47792359e-09 7.46058003e-09 1.60163774e-10] [ 2.47792359e-09 7.46058003e-09 -1.60163774e-10] [-2.47792359e-09 7.46058003e-09 1.60163774e-10] [ 2.47792359e-09 7.46058003e-09 -1.60163774e-10] [ 2.47792359e-09 -7.46058003e-09 -1.60163774e-10] [-2.47792359e-09 -7.46058003e-09 1.60163774e-10] [ 2.47792359e-09 -7.46058003e-09 -1.60163774e-10] [-2.47792359e-09 -7.46058003e-09 1.60163774e-10] [ 2.55566573e-09 1.42543591e-09 4.66524251e-09] [-2.55566573e-09 1.42543591e-09 -4.66524251e-09] [ 2.55566573e-09 1.42543591e-09 4.66524251e-09] [-2.55566573e-09 1.42543591e-09 -4.66524251e-09] [-2.55566573e-09 -1.42543591e-09 -4.66524251e-09] [ 2.55566573e-09 -1.42543591e-09 4.66524251e-09] [-2.55566573e-09 -1.42543591e-09 -4.66524251e-09] [ 2.55566573e-09 -1.42543591e-09 4.66524251e-09] [ 1.17518872e-09 -1.40521973e-09 -8.37382829e-10] [-1.17518872e-09 -1.40521973e-09 8.37382829e-10] [ 1.17518872e-09 -1.40521973e-09 -8.37382829e-10] [-1.17518872e-09 -1.40521973e-09 8.37382829e-10] [-1.17518872e-09 1.40521973e-09 8.37382829e-10] [ 1.17518872e-09 1.40521973e-09 -8.37382829e-10] [-1.17518872e-09 1.40521973e-09 8.37382829e-10] [ 1.17518872e-09 1.40521973e-09 -8.37382829e-10] [ 5.80290240e-10 1.47711694e-09 -3.86448502e-09] [-5.80290240e-10 1.47711694e-09 3.86448502e-09] [ 5.80290240e-10 1.47711694e-09 -3.86448502e-09] [-5.80290240e-10 1.47711694e-09 3.86448502e-09] [-5.80290240e-10 -1.47711694e-09 3.86448502e-09] [ 5.80290240e-10 -1.47711694e-09 -3.86448502e-09] [-5.80290240e-10 -1.47711694e-09 3.86448502e-09] [ 5.80290240e-10 -1.47711694e-09 -3.86448502e-09] [-1.85954888e-09 -7.05989194e-09 4.50142169e-10] [ 1.85954888e-09 -7.05989194e-09 -4.50142169e-10] [-1.85954888e-09 -7.05989194e-09 4.50142169e-10] [ 1.85954888e-09 -7.05989194e-09 -4.50142169e-10] [ 1.85954888e-09 7.05989194e-09 -4.50142169e-10] [-1.85954888e-09 7.05989194e-09 4.50142169e-10] [ 1.85954888e-09 7.05989194e-09 -4.50142169e-10] [-1.85954888e-09 7.05989194e-09 4.50142169e-10] [ 3.82144710e-09 -3.36228385e-09 -1.51726103e-09] [-3.82144710e-09 -3.36228385e-09 1.51726103e-09] [ 3.82144710e-09 -3.36228385e-09 -1.51726103e-09] [-3.82144710e-09 -3.36228385e-09 1.51726103e-09] [-3.82144710e-09 3.36228385e-09 1.51726103e-09] [ 3.82144710e-09 3.36228385e-09 -1.51726103e-09] [-3.82144710e-09 3.36228385e-09 1.51726103e-09] [ 3.82144710e-09 3.36228385e-09 -1.51726103e-09] [ 7.41588451e-09 -4.52414023e-09 2.94881511e-09] [-7.41588451e-09 -4.52414023e-09 -2.94881511e-09] [ 7.41588451e-09 -4.52414023e-09 2.94881511e-09] [-7.41588451e-09 -4.52414023e-09 -2.94881511e-09] [-7.41588451e-09 4.52414023e-09 -2.94881511e-09] [ 7.41588451e-09 4.52414023e-09 2.94881511e-09] [-7.41588451e-09 4.52414023e-09 -2.94881511e-09] [ 7.41588451e-09 4.52414023e-09 2.94881511e-09] [ 5.86688213e-09 -2.30259018e-09 -1.09194785e-09] [-5.86688213e-09 -2.30259018e-09 1.09194785e-09] [ 5.86688213e-09 -2.30259018e-09 -1.09194785e-09] [-5.86688213e-09 -2.30259018e-09 1.09194785e-09] [-5.86688213e-09 2.30259018e-09 1.09194785e-09] [ 5.86688213e-09 2.30259018e-09 -1.09194785e-09] [-5.86688213e-09 2.30259018e-09 1.09194785e-09] [ 5.86688213e-09 2.30259018e-09 -1.09194785e-09] [ 9.09527624e-10 -8.44604196e-09 2.45912083e-10] [-9.09527624e-10 -8.44604196e-09 -2.45912083e-10] [ 9.09527624e-10 -8.44604196e-09 2.45912083e-10] [-9.09527624e-10 -8.44604196e-09 -2.45912083e-10] [-9.09527624e-10 8.44604196e-09 -2.45912083e-10] [ 9.09527624e-10 8.44604196e-09 2.45912083e-10] [-9.09527624e-10 8.44604196e-09 -2.45912083e-10] [ 9.09527624e-10 8.44604196e-09 2.45912083e-10] [-2.07415716e-09 -1.99241649e-10 -2.05949467e-09] [ 2.07415716e-09 -1.99241649e-10 2.05949467e-09] [-2.07415716e-09 -1.99241649e-10 -2.05949467e-09] [ 2.07415716e-09 -1.99241649e-10 2.05949467e-09] [ 2.07415716e-09 1.99241649e-10 2.05949467e-09] [-2.07415716e-09 1.99241649e-10 -2.05949467e-09] [ 2.07415716e-09 1.99241649e-10 2.05949467e-09] [-2.07415716e-09 1.99241649e-10 -2.05949467e-09] [ 3.52146664e-09 7.22914836e-09 -2.11567692e-09] [-3.52146664e-09 7.22914836e-09 2.11567692e-09] [ 3.52146664e-09 7.22914836e-09 -2.11567692e-09] [-3.52146664e-09 7.22914836e-09 2.11567692e-09] [-3.52146664e-09 -7.22914836e-09 2.11567692e-09] [ 3.52146664e-09 -7.22914836e-09 -2.11567692e-09] [-3.52146664e-09 -7.22914836e-09 2.11567692e-09] [ 3.52146664e-09 -7.22914836e-09 -2.11567692e-09] [ 6.58224321e-09 3.66254960e-09 2.28951715e-09] [-6.58224321e-09 3.66254960e-09 -2.28951715e-09] [ 6.58224321e-09 3.66254960e-09 2.28951715e-09] [-6.58224321e-09 3.66254960e-09 -2.28951715e-09] [-6.58224321e-09 -3.66254960e-09 -2.28951715e-09] [ 6.58224321e-09 -3.66254960e-09 2.28951715e-09] [-6.58224321e-09 -3.66254960e-09 -2.28951715e-09] [ 6.58224321e-09 -3.66254960e-09 2.28951715e-09]] stress = [ 2.11087561e-11 9.47066917e-13 9.86306003e-12 -8.86261483e-32 1.79553797e-11 -1.02529804e-31] energy per atom = -4.488786342267955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0