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: SNAP_ZuoChenLi_2019_Si__MO_869330304805_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 16:19:04 -872.572708 0.386893 BFGS: 1 16:19:05 -872.695915 0.319265 BFGS: 2 16:19:06 -872.936274 0.180993 BFGS: 3 16:19:08 -872.958924 0.183927 BFGS: 4 16:19:09 -873.024939 0.141002 BFGS: 5 16:19:10 -873.039439 0.097356 BFGS: 6 16:19:12 -873.053430 0.079632 BFGS: 7 16:19:13 -873.065402 0.078680 BFGS: 8 16:19:15 -873.077067 0.068700 BFGS: 9 16:19:16 -873.082936 0.062371 BFGS: 10 16:19:18 -873.086261 0.058881 BFGS: 11 16:19:19 -873.088911 0.055734 BFGS: 12 16:19:20 -873.091296 0.053510 BFGS: 13 16:19:21 -873.093314 0.052583 BFGS: 14 16:19:23 -873.095382 0.052252 BFGS: 15 16:19:24 -873.097656 0.051835 BFGS: 16 16:19:25 -873.099760 0.050895 BFGS: 17 16:19:27 -873.101343 0.049554 BFGS: 18 16:19:28 -873.102572 0.048087 BFGS: 19 16:19:29 -873.103651 0.046692 BFGS: 20 16:19:30 -873.104515 0.045706 BFGS: 21 16:19:31 -873.105072 0.045265 BFGS: 22 16:19:33 -873.105490 0.044938 BFGS: 23 16:19:34 -873.105974 0.044262 BFGS: 24 16:19:36 -873.106578 0.042911 BFGS: 25 16:19:37 -873.107211 0.041020 BFGS: 26 16:19:38 -873.107805 0.039085 BFGS: 27 16:19:40 -873.108383 0.037374 BFGS: 28 16:19:41 -873.108937 0.036008 BFGS: 29 16:19:42 -873.109374 0.035132 BFGS: 30 16:19:43 -873.109672 0.034558 BFGS: 31 16:19:44 -873.109936 0.033813 BFGS: 32 16:19:46 -873.110271 0.032384 BFGS: 33 16:19:47 -873.110668 0.030112 BFGS: 34 16:19:48 -873.111036 0.027683 BFGS: 35 16:19:49 -873.111328 0.025957 BFGS: 36 16:19:50 -873.111587 0.024967 BFGS: 37 16:19:51 -873.111851 0.024456 BFGS: 38 16:19:52 -873.112102 0.024193 BFGS: 39 16:19:53 -873.112336 0.023837 BFGS: 40 16:19:54 -873.112599 0.023024 BFGS: 41 16:19:55 -873.112947 0.021355 BFGS: 42 16:19:56 -873.113368 0.018731 BFGS: 43 16:19:57 -873.113784 0.018881 BFGS: 44 16:19:58 -873.114151 0.020240 BFGS: 45 16:20:00 -873.114505 0.021418 BFGS: 46 16:20:01 -873.114872 0.022501 BFGS: 47 16:20:02 -873.115223 0.023425 BFGS: 48 16:20:04 -873.115531 0.024107 BFGS: 49 16:20:05 -873.115818 0.024603 BFGS: 50 16:20:06 -873.116107 0.024968 BFGS: 51 16:20:07 -873.116371 0.025150 BFGS: 52 16:20:08 -873.116594 0.025113 BFGS: 53 16:20:09 -873.116815 0.024878 BFGS: 54 16:20:10 -873.117077 0.024439 BFGS: 55 16:20:11 -873.117363 0.023877 BFGS: 56 16:20:12 -873.117602 0.023452 BFGS: 57 16:20:13 -873.117772 0.023325 BFGS: 58 16:20:14 -873.117914 0.023415 BFGS: 59 16:20:15 -873.118061 0.023612 BFGS: 60 16:20:16 -873.118214 0.023771 BFGS: 61 16:20:17 -873.118384 0.023735 BFGS: 62 16:20:19 -873.118615 0.023337 BFGS: 63 16:20:20 -873.118967 0.022290 BFGS: 64 16:20:21 -873.119429 0.020406 BFGS: 65 16:20:23 -873.119868 0.018186 BFGS: 66 16:20:24 -873.120170 0.016558 BFGS: 67 16:20:25 -873.120377 0.015645 BFGS: 68 16:20:26 -873.120568 0.014992 BFGS: 69 16:20:27 -873.120772 0.014334 BFGS: 70 16:20:28 -873.120991 0.013534 BFGS: 71 16:20:29 -873.121245 0.012698 BFGS: 72 16:20:30 -873.121536 0.013693 BFGS: 73 16:20:31 -873.121799 0.011744 BFGS: 74 16:20:32 -873.121971 0.010011 BFGS: 75 16:20:33 -873.122081 0.008024 BFGS: 76 16:20:35 -873.122194 0.008539 BFGS: 77 16:20:36 -873.122344 0.009515 BFGS: 78 16:20:37 -873.122518 0.010354 BFGS: 79 16:20:38 -873.122695 0.010775 BFGS: 80 16:20:40 -873.122871 0.010361 BFGS: 81 16:20:41 -873.123049 0.012281 BFGS: 82 16:20:42 -873.123196 0.009809 BFGS: 83 16:20:43 -873.123278 0.005502 BFGS: 84 16:20:43 -873.123317 0.005045 BFGS: 85 16:20:44 -873.123343 0.003896 BFGS: 86 16:20:45 -873.123367 0.003641 BFGS: 87 16:20:46 -873.123385 0.003277 BFGS: 88 16:20:47 -873.123399 0.002849 BFGS: 89 16:20:48 -873.123414 0.002485 BFGS: 90 16:20:49 -873.123427 0.002550 BFGS: 91 16:20:50 -873.123435 0.001587 BFGS: 92 16:20:51 -873.123438 0.001106 BFGS: 93 16:20:52 -873.123440 0.001115 BFGS: 94 16:20:53 -873.123442 0.001081 BFGS: 95 16:20:53 -873.123444 0.001103 BFGS: 96 16:20:54 -873.123446 0.001018 BFGS: 97 16:20:56 -873.123447 0.001126 BFGS: 98 16:20:57 -873.123449 0.000949 BFGS: 99 16:20:58 -873.123451 0.000787 BFGS: 100 16:20:59 -873.123452 0.000574 BFGS: 101 16:21:01 -873.123452 0.000451 BFGS: 102 16:21:02 -873.123453 0.000412 BFGS: 103 16:21:03 -873.123453 0.000349 BFGS: 104 16:21:04 -873.123453 0.000407 BFGS: 105 16:21:05 -873.123453 0.000377 BFGS: 106 16:21:06 -873.123454 0.000311 BFGS: 107 16:21:07 -873.123454 0.000400 BFGS: 108 16:21:08 -873.123454 0.000381 BFGS: 109 16:21:09 -873.123454 0.000272 BFGS: 110 16:21:11 -873.123454 0.000219 BFGS: 111 16:21:12 -873.123454 0.000240 BFGS: 112 16:21:13 -873.123454 0.000207 BFGS: 113 16:21:15 -873.123454 0.000183 BFGS: 114 16:21:16 -873.123454 0.000166 BFGS: 115 16:21:17 -873.123454 0.000146 BFGS: 116 16:21:19 -873.123454 0.000107 BFGS: 117 16:21:21 -873.123454 0.000096 BFGS: 118 16:21:23 -873.123454 0.000092 BFGS: 119 16:21:24 -873.123454 0.000093 BFGS: 120 16:21:25 -873.123454 0.000090 BFGS: 121 16:21:27 -873.123454 0.000091 BFGS: 122 16:21:28 -873.123454 0.000093 BFGS: 123 16:21:29 -873.123454 0.000095 BFGS: 124 16:21:30 -873.123454 0.000097 BFGS: 125 16:21:31 -873.123454 0.000097 BFGS: 126 16:21:33 -873.123454 0.000097 BFGS: 127 16:21:33 -873.123454 0.000095 BFGS: 128 16:21:35 -873.123454 0.000092 BFGS: 129 16:21:36 -873.123454 0.000091 BFGS: 130 16:21:37 -873.123454 0.000090 BFGS: 131 16:21:38 -873.123455 0.000091 BFGS: 132 16:21:40 -873.123455 0.000091 BFGS: 133 16:21:41 -873.123455 0.000092 BFGS: 134 16:21:42 -873.123455 0.000092 BFGS: 135 16:21:43 -873.123455 0.000092 BFGS: 136 16:21:44 -873.123455 0.000090 BFGS: 137 16:21:45 -873.123455 0.000088 BFGS: 138 16:21:46 -873.123455 0.000085 BFGS: 139 16:21:46 -873.123455 0.000082 BFGS: 140 16:21:47 -873.123455 0.000080 BFGS: 141 16:21:48 -873.123455 0.000078 BFGS: 142 16:21:49 -873.123455 0.000076 BFGS: 143 16:21:50 -873.123455 0.000085 BFGS: 144 16:21:51 -873.123455 0.000092 BFGS: 145 16:21:52 -873.123455 0.000108 BFGS: 146 16:21:53 -873.123455 0.000092 BFGS: 147 16:21:54 -873.123455 0.000069 BFGS: 148 16:21:55 -873.123455 0.000065 BFGS: 149 16:21:56 -873.123455 0.000068 BFGS: 150 16:21:57 -873.123455 0.000069 BFGS: 151 16:21:59 -873.123455 0.000066 BFGS: 152 16:22:01 -873.123455 0.000071 BFGS: 153 16:22:02 -873.123455 0.000065 BFGS: 154 16:22:04 -873.123455 0.000052 BFGS: 155 16:22:06 -873.123455 0.000037 BFGS: 156 16:22:06 -873.123455 0.000037 BFGS: 157 16:22:07 -873.123455 0.000028 BFGS: 158 16:22:08 -873.123455 0.000026 BFGS: 159 16:22:09 -873.123455 0.000027 BFGS: 160 16:22:10 -873.123455 0.000035 BFGS: 161 16:22:10 -873.123455 0.000034 BFGS: 162 16:22:11 -873.123455 0.000021 BFGS: 163 16:22:12 -873.123455 0.000015 BFGS: 164 16:22:13 -873.123455 0.000015 BFGS: 165 16:22:15 -873.123455 0.000013 BFGS: 166 16:22:16 -873.123455 0.000012 BFGS: 167 16:22:17 -873.123455 0.000017 BFGS: 168 16:22:18 -873.123455 0.000019 BFGS: 169 16:22:19 -873.123455 0.000016 BFGS: 170 16:22:20 -873.123455 0.000011 BFGS: 171 16:22:21 -873.123455 0.000006 BFGS: 172 16:22:21 -873.123455 0.000005 BFGS: 173 16:22:22 -873.123455 0.000003 BFGS: 174 16:22:23 -873.123455 0.000003 BFGS: 175 16:22:24 -873.123455 0.000003 BFGS: 176 16:22:25 -873.123455 0.000003 BFGS: 177 16:22:26 -873.123455 0.000002 BFGS: 178 16:22:27 -873.123455 0.000002 BFGS: 179 16:22:28 -873.123455 0.000001 BFGS: 180 16:22:28 -873.123455 0.000001 BFGS: 181 16:22:29 -873.123455 0.000001 BFGS: 182 16:22:30 -873.123455 0.000001 BFGS: 183 16:22:31 -873.123455 0.000001 BFGS: 184 16:22:31 -873.123455 0.000001 BFGS: 185 16:22:32 -873.123455 0.000001 BFGS: 186 16:22:32 -873.123455 0.000001 BFGS: 187 16:22:33 -873.123455 0.000001 BFGS: 188 16:22:34 -873.123455 0.000001 BFGS: 189 16:22:35 -873.123455 0.000001 BFGS: 190 16:22:36 -873.123455 0.000001 BFGS: 191 16:22:36 -873.123455 0.000001 BFGS: 192 16:22:37 -873.123455 0.000001 BFGS: 193 16:22:38 -873.123455 0.000001 BFGS: 194 16:22:38 -873.123455 0.000002 BFGS: 195 16:22:39 -873.123455 0.000002 BFGS: 196 16:22:40 -873.123455 0.000001 BFGS: 197 16:22:40 -873.123455 0.000001 BFGS: 198 16:22:41 -873.123455 0.000001 BFGS: 199 16:22:41 -873.123455 0.000001 BFGS: 200 16:22:42 -873.123455 0.000001 BFGS: 201 16:22:43 -873.123455 0.000001 BFGS: 202 16:22:43 -873.123455 0.000001 BFGS: 203 16:22:44 -873.123455 0.000001 BFGS: 204 16:22:45 -873.123455 0.000000 BFGS: 205 16:22:46 -873.123455 0.000000 BFGS: 206 16:22:46 -873.123455 0.000000 BFGS: 207 16:22:47 -873.123455 0.000000 BFGS: 208 16:22:48 -873.123455 0.000000 BFGS: 209 16:22:49 -873.123455 0.000000 BFGS: 210 16:22:49 -873.123455 0.000000 BFGS: 211 16:22:50 -873.123455 0.000000 BFGS: 212 16:22:51 -873.123455 0.000000 BFGS: 213 16:22:52 -873.123455 0.000000 BFGS: 214 16:22:52 -873.123455 0.000000 BFGS: 215 16:22:53 -873.123455 0.000000 BFGS: 216 16:22:54 -873.123455 0.000000 BFGS: 217 16:22:55 -873.123455 0.000000 BFGS: 218 16:22:56 -873.123455 0.000000 BFGS: 219 16:22:56 -873.123455 0.000000 BFGS: 220 16:22:57 -873.123455 0.000000 BFGS: 221 16:22:58 -873.123455 0.000000 BFGS: 222 16:22:58 -873.123455 0.000000 BFGS: 223 16:22:59 -873.123455 0.000000 BFGS: 224 16:23:00 -873.123455 0.000000 BFGS: 225 16:23:00 -873.123455 0.000000 BFGS: 226 16:23:01 -873.123455 0.000000 BFGS: 227 16:23:02 -873.123455 0.000000 BFGS: 228 16:23:02 -873.123455 0.000000 BFGS: 229 16:23:03 -873.123455 0.000000 BFGS: 230 16:23:04 -873.123455 0.000000 BFGS: 231 16:23:04 -873.123455 0.000000 BFGS: 232 16:23:05 -873.123455 0.000000 BFGS: 233 16:23:06 -873.123455 0.000000 BFGS: 234 16:23:06 -873.123455 0.000000 BFGS: 235 16:23:07 -873.123455 0.000000 BFGS: 236 16:23:08 -873.123455 0.000000 BFGS: 237 16:23:08 -873.123455 0.000000 BFGS: 238 16:23:09 -873.123455 0.000000 Minimization converged after 238 steps. Maximum force component: 8.368983704610741e-09 eV/Angstrom Maximum stress component: 3.08036410531641e-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. 0.49798506 0.25 ] [0.5 0.99798506 0.25 ] [0. 0.50201494 0.75 ] [0.5 0.00201494 0.75 ] [0.30926196 0.96462113 0.60228099] [0.69073804 0.96462113 0.89771901] [0.80926196 0.46462113 0.60228099] [0.19073804 0.46462113 0.89771901] [0.69073804 0.03537887 0.39771901] [0.30926196 0.03537887 0.10228099] [0.19073804 0.53537887 0.39771901] [0.80926196 0.53537887 0.10228099] [0.14784873 0.06559748 0.80173793] [0.85215127 0.06559748 0.69826207] [0.64784873 0.56559748 0.80173793] [0.35215127 0.56559748 0.69826207] [0.85215127 0.93440252 0.19826207] [0.14784873 0.93440252 0.30173793] [0.35215127 0.43440252 0.19826207] [0.64784873 0.43440252 0.30173793] [0.147817 0.93251747 0.67563241] [0.852183 0.93251747 0.82436759] [0.647817 0.43251747 0.67563241] [0.352183 0.43251747 0.82436759] [0.852183 0.06748253 0.32436759] [0.147817 0.06748253 0.17563241] [0.352183 0.56748253 0.32436759] [0.647817 0.56748253 0.17563241] [0.09082509 0.95815063 0.4982998 ] [0.90917491 0.95815063 0.0017002 ] [0.59082509 0.45815063 0.4982998 ] [0.40917491 0.45815063 0.0017002 ] [0.90917491 0.04184937 0.5017002 ] [0.09082509 0.04184937 0.9982998 ] [0.40917491 0.54184937 0.5017002 ] [0.59082509 0.54184937 0.9982998 ] [0.60761655 0.31440778 0.80402518] [0.39238345 0.31440778 0.69597482] [0.10761655 0.81440778 0.80402518] [0.89238345 0.81440778 0.69597482] [0.39238345 0.68559222 0.19597482] [0.60761655 0.68559222 0.30402518] [0.89238345 0.18559222 0.19597482] [0.10761655 0.18559222 0.30402518] [0.54074322 0.246202 0.68246626] [0.45925678 0.246202 0.81753374] [0.04074322 0.746202 0.68246626] [0.95925678 0.746202 0.81753374] [0.45925678 0.753798 0.31753374] [0.54074322 0.753798 0.18246626] [0.95925678 0.253798 0.31753374] [0.04074322 0.253798 0.18246626] [0.77296031 0.13163258 0.63631092] [0.22703969 0.13163258 0.86368908] [0.27296031 0.63163258 0.63631092] [0.72703969 0.63163258 0.86368908] [0.22703969 0.86836742 0.36368908] [0.77296031 0.86836742 0.13631092] [0.72703969 0.36836742 0.36368908] [0.27296031 0.36836742 0.13631092] [0.25425801 0.76569779 0.75285285] [0.74574199 0.76569779 0.74714715] [0.75425801 0.26569779 0.75285285] [0.24574199 0.26569779 0.74714715] [0.74574199 0.23430221 0.24714715] [0.25425801 0.23430221 0.25285285] [0.24574199 0.73430221 0.24714715] [0.75425801 0.73430221 0.25285285] [0.67540018 0.22517472 0.88273513] [0.32459982 0.22517472 0.61726487] [0.17540018 0.72517472 0.88273513] [0.82459982 0.72517472 0.61726487] [0.32459982 0.77482528 0.11726487] [0.67540018 0.77482528 0.38273513] [0.82459982 0.27482528 0.11726487] [0.17540018 0.27482528 0.38273513] [0.69444159 0.09384063 0.76662519] [0.30555841 0.09384063 0.73337481] [0.19444159 0.59384063 0.76662519] [0.80555841 0.59384063 0.73337481] [0.30555841 0.90615937 0.23337481] [0.69444159 0.90615937 0.26662519] [0.80555841 0.40615937 0.23337481] [0.19444159 0.40615937 0.26662519] [0.55376796 0.09775851 0.60208779] [0.44623204 0.09775851 0.89791221] [0.05376796 0.59775851 0.60208779] [0.94623204 0.59775851 0.89791221] [0.44623204 0.90224149 0.39791221] [0.55376796 0.90224149 0.10208779] [0.94623204 0.40224149 0.39791221] [0.05376796 0.40224149 0.10208779] [0.23282186 0.87898928 0.60082687] [0.76717814 0.87898928 0.89917313] [0.73282186 0.37898928 0.60082687] [0.26717814 0.37898928 0.89917313] [0.76717814 0.12101072 0.39917313] [0.23282186 0.12101072 0.10082687] [0.26717814 0.62101072 0.39917313] [0.73282186 0.62101072 0.10082687] [0.53715802 0.74517599 0.81393216] [0.46284198 0.74517599 0.68606784] [0.03715802 0.24517599 0.81393216] [0.96284198 0.24517599 0.68606784] [0.46284198 0.25482401 0.18606784] [0.53715802 0.25482401 0.31393216] [0.96284198 0.75482401 0.18606784] [0.03715802 0.75482401 0.31393216] [0.47577442 0.65311436 0.49389991] [0.52422558 0.65311436 0.00610009] [0.97577442 0.15311436 0.49389991] [0.02422558 0.15311436 0.00610009] [0.52422558 0.34688564 0.50610009] [0.47577442 0.34688564 0.99389991] [0.02422558 0.84688564 0.50610009] [0.97577442 0.84688564 0.99389991] [0.60593688 0.67599958 0.67929837] [0.39406312 0.67599958 0.82070163] [0.10593688 0.17599958 0.67929837] [0.89406312 0.17599958 0.82070163] [0.39406312 0.32400042 0.32070163] [0.60593688 0.32400042 0.17929837] [0.89406312 0.82400042 0.32070163] [0.10593688 0.82400042 0.17929837] [0.56596982 0.61041906 0.49358066] [0.43403018 0.61041906 0.00641934] [0.06596982 0.11041906 0.49358066] [0.93403018 0.11041906 0.00641934] [0.43403018 0.38958094 0.50641934] [0.56596982 0.38958094 0.99358066] [0.93403018 0.88958094 0.50641934] [0.06596982 0.88958094 0.99358066] [0.44814343 0.89735977 0.63915337] [0.55185657 0.89735977 0.86084663] [0.94814343 0.39735977 0.63915337] [0.05185657 0.39735977 0.86084663] [0.55185657 0.10264023 0.36084663] [0.44814343 0.10264023 0.13915337] [0.05185657 0.60264023 0.36084663] [0.94814343 0.60264023 0.13915337] [0.67101822 0.7848661 0.62158424] [0.32898178 0.7848661 0.87841576] [0.17101822 0.2848661 0.62158424] [0.82898178 0.2848661 0.87841576] [0.32898178 0.2151339 0.37841576] [0.67101822 0.2151339 0.12158424] [0.82898178 0.7151339 0.37841576] [0.17101822 0.7151339 0.12158424] [0.63438493 0.91068683 0.73407185] [0.36561507 0.91068683 0.76592815] [0.13438493 0.41068683 0.73407185] [0.86561507 0.41068683 0.76592815] [0.36561507 0.08931317 0.26592815] [0.63438493 0.08931317 0.23407185] [0.86561507 0.58931317 0.26592815] [0.13438493 0.58931317 0.23407185] [0.63945009 0.04215587 0.60394666] [0.36054991 0.04215587 0.89605334] [0.13945009 0.54215587 0.60394666] [0.86054991 0.54215587 0.89605334] [0.36054991 0.95784413 0.39605334] [0.63945009 0.95784413 0.10394666] [0.86054991 0.45784413 0.39605334] [0.13945009 0.45784413 0.10394666]] cellpar = Cell([[25.51749067389907, 5.527890736982912e-21, -0.005102001375035642], [3.2664804106503735e-21, 15.175094990453502, -8.283922301166067e-19], [0.7460611857074955, -5.383705637473502e-19, 9.925028709847538]]) forces = [[-1.21030636e-30 2.22078802e-10 -1.21227931e-29] [-5.81251647e-31 2.22078802e-10 -1.21229188e-29] [ 9.32562660e-31 -2.22078802e-10 1.26121977e-29] [ 1.21030636e-30 -2.22078802e-10 1.21227931e-29] [ 5.21890864e-09 2.28593433e-09 1.32434548e-09] [-5.21890864e-09 2.28593433e-09 -1.32434548e-09] [ 5.21890864e-09 2.28593433e-09 1.32434548e-09] [-5.21890864e-09 2.28593433e-09 -1.32434548e-09] [-5.21890864e-09 -2.28593433e-09 -1.32434548e-09] [ 5.21890864e-09 -2.28593433e-09 1.32434548e-09] [-5.21890864e-09 -2.28593433e-09 -1.32434548e-09] [ 5.21890864e-09 -2.28593433e-09 1.32434548e-09] [-1.67897979e-10 3.90353994e-10 2.13051931e-09] [ 1.67897979e-10 3.90353994e-10 -2.13051931e-09] [-1.67897979e-10 3.90353994e-10 2.13051931e-09] [ 1.67897979e-10 3.90353994e-10 -2.13051931e-09] [ 1.67897979e-10 -3.90353994e-10 -2.13051931e-09] [-1.67897979e-10 -3.90353994e-10 2.13051931e-09] [ 1.67897979e-10 -3.90353994e-10 -2.13051931e-09] [-1.67897979e-10 -3.90353994e-10 2.13051931e-09] [-5.98809354e-09 -6.95486098e-10 3.09080075e-09] [ 5.98809354e-09 -6.95486098e-10 -3.09080075e-09] [-5.98809354e-09 -6.95486098e-10 3.09080075e-09] [ 5.98809354e-09 -6.95486098e-10 -3.09080075e-09] [ 5.98809354e-09 6.95486098e-10 -3.09080075e-09] [-5.98809354e-09 6.95486098e-10 3.09080075e-09] [ 5.98809354e-09 6.95486098e-10 -3.09080075e-09] [-5.98809354e-09 6.95486098e-10 3.09080075e-09] [ 1.66559568e-10 3.38137031e-09 -2.37296300e-09] [-1.66559568e-10 3.38137031e-09 2.37296300e-09] [ 1.66559568e-10 3.38137031e-09 -2.37296300e-09] [-1.66559568e-10 3.38137031e-09 2.37296300e-09] [-1.66559568e-10 -3.38137031e-09 2.37296300e-09] [ 1.66559568e-10 -3.38137031e-09 -2.37296300e-09] [-1.66559568e-10 -3.38137031e-09 2.37296300e-09] [ 1.66559568e-10 -3.38137031e-09 -2.37296300e-09] [-4.83605215e-10 -2.97242854e-09 1.28930404e-09] [ 4.83605215e-10 -2.97242854e-09 -1.28930404e-09] [-4.83605215e-10 -2.97242854e-09 1.28930404e-09] [ 4.83605215e-10 -2.97242854e-09 -1.28930404e-09] [ 4.83605215e-10 2.97242854e-09 -1.28930404e-09] [-4.83605215e-10 2.97242854e-09 1.28930404e-09] [ 4.83605215e-10 2.97242854e-09 -1.28930404e-09] [-4.83605215e-10 2.97242854e-09 1.28930404e-09] [ 1.54075232e-09 1.18890068e-09 -1.38839006e-09] [-1.54075232e-09 1.18890068e-09 1.38839006e-09] [ 1.54075232e-09 1.18890068e-09 -1.38839006e-09] [-1.54075232e-09 1.18890068e-09 1.38839006e-09] [-1.54075232e-09 -1.18890068e-09 1.38839006e-09] [ 1.54075232e-09 -1.18890068e-09 -1.38839006e-09] [-1.54075232e-09 -1.18890068e-09 1.38839006e-09] [ 1.54075232e-09 -1.18890068e-09 -1.38839006e-09] [ 2.63033023e-09 2.48123172e-09 6.30680274e-11] [-2.63033023e-09 2.48123172e-09 -6.30680274e-11] [ 2.63033023e-09 2.48123172e-09 6.30680274e-11] [-2.63033023e-09 2.48123172e-09 -6.30680274e-11] [-2.63033023e-09 -2.48123172e-09 -6.30680274e-11] [ 2.63033023e-09 -2.48123172e-09 6.30680274e-11] [-2.63033023e-09 -2.48123172e-09 -6.30680274e-11] [ 2.63033023e-09 -2.48123172e-09 6.30680274e-11] [-1.52382420e-09 -3.68938378e-10 -5.26329392e-09] [ 1.52382420e-09 -3.68938378e-10 5.26329392e-09] [-1.52382420e-09 -3.68938378e-10 -5.26329392e-09] [ 1.52382420e-09 -3.68938378e-10 5.26329392e-09] [ 1.52382420e-09 3.68938378e-10 5.26329392e-09] [-1.52382420e-09 3.68938378e-10 -5.26329392e-09] [ 1.52382420e-09 3.68938378e-10 5.26329392e-09] [-1.52382420e-09 3.68938378e-10 -5.26329392e-09] [-6.12494304e-09 -5.31140638e-09 4.60223859e-09] [ 6.12494304e-09 -5.31140638e-09 -4.60223859e-09] [-6.12494304e-09 -5.31140638e-09 4.60223859e-09] [ 6.12494304e-09 -5.31140638e-09 -4.60223859e-09] [ 6.12494304e-09 5.31140638e-09 -4.60223859e-09] [-6.12494304e-09 5.31140638e-09 4.60223859e-09] [ 6.12494304e-09 5.31140638e-09 -4.60223859e-09] [-6.12494304e-09 5.31140638e-09 4.60223859e-09] [ 3.16276025e-09 7.97089417e-09 -1.57930724e-10] [-3.16276025e-09 7.97089417e-09 1.57930724e-10] [ 3.16276025e-09 7.97089417e-09 -1.57930724e-10] [-3.16276025e-09 7.97089417e-09 1.57930724e-10] [-3.16276025e-09 -7.97089417e-09 1.57930724e-10] [ 3.16276025e-09 -7.97089417e-09 -1.57930724e-10] [-3.16276025e-09 -7.97089417e-09 1.57930724e-10] [ 3.16276025e-09 -7.97089417e-09 -1.57930724e-10] [-2.05666355e-09 -4.20443405e-09 -5.34561852e-09] [ 2.05666355e-09 -4.20443405e-09 5.34561852e-09] [-2.05666355e-09 -4.20443405e-09 -5.34561852e-09] [ 2.05666355e-09 -4.20443405e-09 5.34561852e-09] [ 2.05666355e-09 4.20443405e-09 5.34561852e-09] [-2.05666355e-09 4.20443405e-09 -5.34561852e-09] [ 2.05666355e-09 4.20443405e-09 5.34561852e-09] [-2.05666355e-09 4.20443405e-09 -5.34561852e-09] [ 3.86221930e-09 1.76255892e-09 7.54752197e-10] [-3.86221930e-09 1.76255892e-09 -7.54752197e-10] [ 3.86221930e-09 1.76255892e-09 7.54752197e-10] [-3.86221930e-09 1.76255892e-09 -7.54752197e-10] [-3.86221930e-09 -1.76255892e-09 -7.54752197e-10] [ 3.86221930e-09 -1.76255892e-09 7.54752197e-10] [-3.86221930e-09 -1.76255892e-09 -7.54752197e-10] [ 3.86221930e-09 -1.76255892e-09 7.54752197e-10] [-9.38466721e-10 -3.23650214e-09 -4.59135055e-09] [ 9.38466721e-10 -3.23650214e-09 4.59135055e-09] [-9.38466721e-10 -3.23650214e-09 -4.59135055e-09] [ 9.38466721e-10 -3.23650214e-09 4.59135055e-09] [ 9.38466721e-10 3.23650214e-09 4.59135055e-09] [-9.38466721e-10 3.23650214e-09 -4.59135055e-09] [ 9.38466721e-10 3.23650214e-09 4.59135055e-09] [-9.38466721e-10 3.23650214e-09 -4.59135055e-09] [-4.17647349e-09 -5.47135391e-10 2.67041866e-09] [ 4.17647349e-09 -5.47135391e-10 -2.67041866e-09] [-4.17647349e-09 -5.47135391e-10 2.67041866e-09] [ 4.17647349e-09 -5.47135391e-10 -2.67041866e-09] [ 4.17647349e-09 5.47135391e-10 -2.67041866e-09] [-4.17647349e-09 5.47135391e-10 2.67041866e-09] [ 4.17647349e-09 5.47135391e-10 -2.67041866e-09] [-4.17647349e-09 5.47135391e-10 2.67041866e-09] [-3.79314872e-10 -8.36898370e-09 -2.98081179e-09] [ 3.79314872e-10 -8.36898370e-09 2.98081179e-09] [-3.79314872e-10 -8.36898370e-09 -2.98081179e-09] [ 3.79314872e-10 -8.36898370e-09 2.98081179e-09] [ 3.79314872e-10 8.36898370e-09 2.98081179e-09] [-3.79314872e-10 8.36898370e-09 -2.98081179e-09] [ 3.79314872e-10 8.36898370e-09 2.98081179e-09] [-3.79314872e-10 8.36898370e-09 -2.98081179e-09] [-4.07032365e-09 3.18326714e-10 -1.94591880e-09] [ 4.07032365e-09 3.18326714e-10 1.94591880e-09] [-4.07032365e-09 3.18326714e-10 -1.94591880e-09] [ 4.07032365e-09 3.18326714e-10 1.94591880e-09] [ 4.07032365e-09 -3.18326714e-10 1.94591880e-09] [-4.07032365e-09 -3.18326714e-10 -1.94591880e-09] [ 4.07032365e-09 -3.18326714e-10 1.94591880e-09] [-4.07032365e-09 -3.18326714e-10 -1.94591880e-09] [ 8.45328569e-10 3.78359151e-09 1.09179779e-09] [-8.45328569e-10 3.78359151e-09 -1.09179779e-09] [ 8.45328569e-10 3.78359151e-09 1.09179779e-09] [-8.45328569e-10 3.78359151e-09 -1.09179779e-09] [-8.45328569e-10 -3.78359151e-09 -1.09179779e-09] [ 8.45328569e-10 -3.78359151e-09 1.09179779e-09] [-8.45328569e-10 -3.78359151e-09 -1.09179779e-09] [ 8.45328569e-10 -3.78359151e-09 1.09179779e-09] [ 1.40495423e-09 3.45396474e-09 4.42880230e-11] [-1.40495423e-09 3.45396474e-09 -4.42880230e-11] [ 1.40495423e-09 3.45396474e-09 4.42880230e-11] [-1.40495423e-09 3.45396474e-09 -4.42880230e-11] [-1.40495423e-09 -3.45396474e-09 -4.42880230e-11] [ 1.40495423e-09 -3.45396474e-09 4.42880230e-11] [-1.40495423e-09 -3.45396474e-09 -4.42880230e-11] [ 1.40495423e-09 -3.45396474e-09 4.42880230e-11] [-5.15161106e-09 -4.78056019e-09 1.57550789e-09] [ 5.15161106e-09 -4.78056019e-09 -1.57550789e-09] [-5.15161106e-09 -4.78056019e-09 1.57550789e-09] [ 5.15161106e-09 -4.78056019e-09 -1.57550789e-09] [ 5.15161106e-09 4.78056019e-09 -1.57550789e-09] [-5.15161106e-09 4.78056019e-09 1.57550789e-09] [ 5.15161106e-09 4.78056019e-09 -1.57550789e-09] [-5.15161106e-09 4.78056019e-09 1.57550789e-09] [ 2.90262427e-10 5.81006472e-09 6.26278954e-09] [-2.90262427e-10 5.81006472e-09 -6.26278954e-09] [ 2.90262427e-10 5.81006472e-09 6.26278954e-09] [-2.90262427e-10 5.81006472e-09 -6.26278954e-09] [-2.90262427e-10 -5.81006472e-09 -6.26278954e-09] [ 2.90262427e-10 -5.81006472e-09 6.26278954e-09] [-2.90262427e-10 -5.81006472e-09 -6.26278954e-09] [ 2.90262427e-10 -5.81006472e-09 6.26278954e-09]] stress = [-3.08036411e-11 8.75594811e-12 1.63162672e-11 -5.23077683e-33 2.40948185e-11 7.26840247e-33] energy per atom = -2.1606786592209324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0