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: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 04:34:29 -729.712596 2.2225 BFGS: 1 04:34:29 -730.622393 1.0386 BFGS: 2 04:34:30 -730.988391 0.2931 BFGS: 3 04:34:31 -731.062335 0.2630 BFGS: 4 04:34:31 -731.192747 0.2140 BFGS: 5 04:34:32 -731.246961 0.1583 BFGS: 6 04:34:33 -731.285322 0.1357 BFGS: 7 04:34:33 -731.308445 0.1032 BFGS: 8 04:34:34 -731.324670 0.0918 BFGS: 9 04:34:34 -731.333380 0.0684 BFGS: 10 04:34:35 -731.339413 0.0694 BFGS: 11 04:34:36 -731.344515 0.0721 BFGS: 12 04:34:36 -731.349540 0.0740 BFGS: 13 04:34:37 -731.354751 0.0743 BFGS: 14 04:34:37 -731.360237 0.0727 BFGS: 15 04:34:38 -731.365211 0.0699 BFGS: 16 04:34:39 -731.368828 0.0672 BFGS: 17 04:34:40 -731.371361 0.0658 BFGS: 18 04:34:40 -731.373652 0.0652 BFGS: 19 04:34:41 -731.375943 0.0652 BFGS: 20 04:34:42 -731.377881 0.0653 BFGS: 21 04:34:42 -731.379329 0.0651 BFGS: 22 04:34:43 -731.380571 0.0644 BFGS: 23 04:34:44 -731.381970 0.0632 BFGS: 24 04:34:44 -731.383658 0.0612 BFGS: 25 04:34:45 -731.385514 0.0588 BFGS: 26 04:34:45 -731.387262 0.0563 BFGS: 27 04:34:46 -731.388683 0.0543 BFGS: 28 04:34:47 -731.389809 0.0528 BFGS: 29 04:34:47 -731.390932 0.0511 BFGS: 30 04:34:48 -731.392465 0.0486 BFGS: 31 04:34:49 -731.394736 0.0443 BFGS: 32 04:34:50 -731.397613 0.0484 BFGS: 33 04:34:50 -731.400317 0.0509 BFGS: 34 04:34:51 -731.402336 0.0507 BFGS: 35 04:34:52 -731.403983 0.0495 BFGS: 36 04:34:52 -731.405770 0.0488 BFGS: 37 04:34:53 -731.407784 0.0498 BFGS: 38 04:34:53 -731.409739 0.0525 BFGS: 39 04:34:54 -731.411461 0.0556 BFGS: 40 04:34:55 -731.412984 0.0576 BFGS: 41 04:34:55 -731.414331 0.0576 BFGS: 42 04:34:56 -731.415481 0.0560 BFGS: 43 04:34:57 -731.416560 0.0536 BFGS: 44 04:34:57 -731.417776 0.0512 BFGS: 45 04:34:58 -731.419175 0.0498 BFGS: 46 04:34:58 -731.420546 0.0499 BFGS: 47 04:34:59 -731.421697 0.0512 BFGS: 48 04:35:00 -731.422704 0.0525 BFGS: 49 04:35:00 -731.423738 0.0528 BFGS: 50 04:35:01 -731.424803 0.0516 BFGS: 51 04:35:01 -731.425743 0.0492 BFGS: 52 04:35:02 -731.426507 0.0466 BFGS: 53 04:35:03 -731.427212 0.0447 BFGS: 54 04:35:03 -731.427974 0.0433 BFGS: 55 04:35:04 -731.428779 0.0425 BFGS: 56 04:35:04 -731.429507 0.0419 BFGS: 57 04:35:05 -731.430065 0.0409 BFGS: 58 04:35:06 -731.430493 0.0392 BFGS: 59 04:35:06 -731.430906 0.0368 BFGS: 60 04:35:07 -731.431418 0.0336 BFGS: 61 04:35:07 -731.432093 0.0295 BFGS: 62 04:35:08 -731.432887 0.0255 BFGS: 63 04:35:09 -731.433636 0.0230 BFGS: 64 04:35:09 -731.434217 0.0222 BFGS: 65 04:35:10 -731.434658 0.0221 BFGS: 66 04:35:10 -731.435044 0.0217 BFGS: 67 04:35:11 -731.435418 0.0203 BFGS: 68 04:35:11 -731.435795 0.0180 BFGS: 69 04:35:12 -731.436195 0.0163 BFGS: 70 04:35:13 -731.436638 0.0220 BFGS: 71 04:35:13 -731.437116 0.0247 BFGS: 72 04:35:14 -731.437583 0.0206 BFGS: 73 04:35:14 -731.437979 0.0136 BFGS: 74 04:35:15 -731.438279 0.0107 BFGS: 75 04:35:15 -731.438506 0.0102 BFGS: 76 04:35:16 -731.438695 0.0108 BFGS: 77 04:35:16 -731.438867 0.0102 BFGS: 78 04:35:17 -731.439012 0.0091 BFGS: 79 04:35:17 -731.439119 0.0073 BFGS: 80 04:35:18 -731.439199 0.0064 BFGS: 81 04:35:18 -731.439273 0.0080 BFGS: 82 04:35:19 -731.439347 0.0072 BFGS: 83 04:35:20 -731.439408 0.0053 BFGS: 84 04:35:20 -731.439448 0.0045 BFGS: 85 04:35:21 -731.439474 0.0045 BFGS: 86 04:35:21 -731.439499 0.0043 BFGS: 87 04:35:22 -731.439526 0.0043 BFGS: 88 04:35:23 -731.439550 0.0039 BFGS: 89 04:35:23 -731.439565 0.0029 BFGS: 90 04:35:24 -731.439573 0.0028 BFGS: 91 04:35:24 -731.439579 0.0027 BFGS: 92 04:35:25 -731.439585 0.0026 BFGS: 93 04:35:25 -731.439593 0.0025 BFGS: 94 04:35:26 -731.439600 0.0024 BFGS: 95 04:35:26 -731.439607 0.0024 BFGS: 96 04:35:27 -731.439610 0.0024 BFGS: 97 04:35:28 -731.439612 0.0025 BFGS: 98 04:35:28 -731.439613 0.0025 BFGS: 99 04:35:29 -731.439615 0.0025 BFGS: 100 04:35:29 -731.439618 0.0024 BFGS: 101 04:35:30 -731.439621 0.0023 BFGS: 102 04:35:31 -731.439623 0.0022 BFGS: 103 04:35:31 -731.439625 0.0022 BFGS: 104 04:35:32 -731.439626 0.0022 BFGS: 105 04:35:32 -731.439627 0.0022 BFGS: 106 04:35:33 -731.439629 0.0022 BFGS: 107 04:35:34 -731.439633 0.0021 BFGS: 108 04:35:34 -731.439637 0.0020 BFGS: 109 04:35:35 -731.439643 0.0020 BFGS: 110 04:35:35 -731.439649 0.0020 BFGS: 111 04:35:36 -731.439655 0.0025 BFGS: 112 04:35:37 -731.439661 0.0029 BFGS: 113 04:35:37 -731.439666 0.0026 BFGS: 114 04:35:38 -731.439671 0.0016 BFGS: 115 04:35:38 -731.439676 0.0017 BFGS: 116 04:35:39 -731.439682 0.0022 BFGS: 117 04:35:39 -731.439689 0.0019 BFGS: 118 04:35:40 -731.439694 0.0018 BFGS: 119 04:35:41 -731.439697 0.0013 BFGS: 120 04:35:41 -731.439699 0.0010 BFGS: 121 04:35:42 -731.439701 0.0009 BFGS: 122 04:35:42 -731.439702 0.0009 BFGS: 123 04:35:43 -731.439703 0.0008 BFGS: 124 04:35:44 -731.439704 0.0009 BFGS: 125 04:35:45 -731.439705 0.0008 BFGS: 126 04:35:45 -731.439705 0.0006 BFGS: 127 04:35:46 -731.439706 0.0004 BFGS: 128 04:35:47 -731.439706 0.0004 BFGS: 129 04:35:48 -731.439706 0.0003 BFGS: 130 04:35:48 -731.439706 0.0003 BFGS: 131 04:35:49 -731.439706 0.0003 BFGS: 132 04:35:50 -731.439706 0.0003 BFGS: 133 04:35:50 -731.439706 0.0002 BFGS: 134 04:35:51 -731.439707 0.0001 BFGS: 135 04:35:52 -731.439707 0.0001 BFGS: 136 04:35:53 -731.439707 0.0001 BFGS: 137 04:35:53 -731.439707 0.0001 BFGS: 138 04:35:54 -731.439707 0.0001 BFGS: 139 04:35:55 -731.439707 0.0001 BFGS: 140 04:35:56 -731.439707 0.0000 BFGS: 141 04:35:56 -731.439707 0.0000 BFGS: 142 04:35:57 -731.439707 0.0000 BFGS: 143 04:35:58 -731.439707 0.0000 BFGS: 144 04:35:59 -731.439707 0.0000 BFGS: 145 04:35:59 -731.439707 0.0000 BFGS: 146 04:36:00 -731.439707 0.0000 BFGS: 147 04:36:01 -731.439707 0.0000 BFGS: 148 04:36:01 -731.439707 0.0000 BFGS: 149 04:36:02 -731.439707 0.0000 BFGS: 150 04:36:03 -731.439707 0.0000 BFGS: 151 04:36:03 -731.439707 0.0000 BFGS: 152 04:36:04 -731.439707 0.0000 BFGS: 153 04:36:04 -731.439707 0.0000 BFGS: 154 04:36:05 -731.439707 0.0000 BFGS: 155 04:36:05 -731.439707 0.0000 BFGS: 156 04:36:06 -731.439707 0.0000 BFGS: 157 04:36:06 -731.439707 0.0000 BFGS: 158 04:36:07 -731.439707 0.0000 BFGS: 159 04:36:07 -731.439707 0.0000 BFGS: 160 04:36:08 -731.439707 0.0000 BFGS: 161 04:36:09 -731.439707 0.0000 BFGS: 162 04:36:09 -731.439707 0.0000 BFGS: 163 04:36:10 -731.439707 0.0000 BFGS: 164 04:36:10 -731.439707 0.0000 BFGS: 165 04:36:11 -731.439707 0.0000 BFGS: 166 04:36:11 -731.439707 0.0000 BFGS: 167 04:36:12 -731.439707 0.0000 BFGS: 168 04:36:12 -731.439707 0.0000 BFGS: 169 04:36:13 -731.439707 0.0000 BFGS: 170 04:36:13 -731.439707 0.0000 BFGS: 171 04:36:14 -731.439707 0.0000 BFGS: 172 04:36:14 -731.439707 0.0000 BFGS: 173 04:36:15 -731.439707 0.0000 BFGS: 174 04:36:15 -731.439707 0.0000 BFGS: 175 04:36:16 -731.439707 0.0000 BFGS: 176 04:36:16 -731.439707 0.0000 BFGS: 177 04:36:17 -731.439707 0.0000 BFGS: 178 04:36:17 -731.439707 0.0000 BFGS: 179 04:36:18 -731.439707 0.0000 BFGS: 180 04:36:19 -731.439707 0.0000 BFGS: 181 04:36:19 -731.439707 0.0000 BFGS: 182 04:36:20 -731.439707 0.0000 BFGS: 183 04:36:20 -731.439707 0.0000 BFGS: 184 04:36:21 -731.439707 0.0000 BFGS: 185 04:36:21 -731.439707 0.0000 BFGS: 186 04:36:22 -731.439707 0.0000 BFGS: 187 04:36:22 -731.439707 0.0000 BFGS: 188 04:36:23 -731.439707 0.0000 BFGS: 189 04:36:23 -731.439707 0.0000 BFGS: 190 04:36:24 -731.439707 0.0000 BFGS: 191 04:36:25 -731.439707 0.0000 BFGS: 192 04:36:25 -731.439707 0.0000 BFGS: 193 04:36:26 -731.439707 0.0000 BFGS: 194 04:36:26 -731.439707 0.0000 BFGS: 195 04:36:27 -731.439707 0.0000 BFGS: 196 04:36:27 -731.439707 0.0000 BFGS: 197 04:36:28 -731.439707 0.0000 BFGS: 198 04:36:28 -731.439707 0.0000 BFGS: 199 04:36:29 -731.439707 0.0000 BFGS: 200 04:36:30 -731.439707 0.0000 BFGS: 201 04:36:30 -731.439707 0.0000 BFGS: 202 04:36:31 -731.439707 0.0000 BFGS: 203 04:36:31 -731.439707 0.0000 BFGS: 204 04:36:32 -731.439707 0.0000 BFGS: 205 04:36:32 -731.439707 0.0000 BFGS: 206 04:36:33 -731.439707 0.0000 BFGS: 207 04:36:33 -731.439707 0.0000 BFGS: 208 04:36:34 -731.439707 0.0000 BFGS: 209 04:36:34 -731.439707 0.0000 BFGS: 210 04:36:35 -731.439707 0.0000 BFGS: 211 04:36:35 -731.439707 0.0000 BFGS: 212 04:36:36 -731.439707 0.0000 BFGS: 213 04:36:37 -731.439707 0.0000 BFGS: 214 04:36:37 -731.439707 0.0000 BFGS: 215 04:36:38 -731.439707 0.0000 BFGS: 216 04:36:38 -731.439707 0.0000 BFGS: 217 04:36:39 -731.439707 0.0000 BFGS: 218 04:36:39 -731.439707 0.0000 BFGS: 219 04:36:40 -731.439707 0.0000 BFGS: 220 04:36:40 -731.439707 0.0000 BFGS: 221 04:36:41 -731.439707 0.0000 BFGS: 222 04:36:41 -731.439707 0.0000 BFGS: 223 04:36:42 -731.439707 0.0000 BFGS: 224 04:36:42 -731.439707 0.0000 BFGS: 225 04:36:43 -731.439707 0.0000 Minimization converged after 225 steps. Maximum force component: 9.142554536331744e-09 eV/Angstrom Maximum stress component: 1.1931703539377304e-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. 0.49699485 0.25 ] [0.5 0.99699485 0.25 ] [0. 0.50300515 0.75 ] [0.5 0.00300515 0.75 ] [0.31329219 0.96254632 0.60412889] [0.68670781 0.96254632 0.89587111] [0.81329219 0.46254632 0.60412889] [0.18670781 0.46254632 0.89587111] [0.68670781 0.03745368 0.39587111] [0.31329219 0.03745368 0.10412889] [0.18670781 0.53745368 0.39587111] [0.81329219 0.53745368 0.10412889] [0.1472728 0.06684588 0.79790976] [0.8527272 0.06684588 0.70209024] [0.6472728 0.56684588 0.79790976] [0.3527272 0.56684588 0.70209024] [0.8527272 0.93315412 0.20209024] [0.1472728 0.93315412 0.29790976] [0.3527272 0.43315412 0.20209024] [0.6472728 0.43315412 0.29790976] [0.14858854 0.93502505 0.67185774] [0.85141146 0.93502505 0.82814226] [0.64858854 0.43502505 0.67185774] [0.35141146 0.43502505 0.82814226] [0.85141146 0.06497495 0.32814226] [0.14858854 0.06497495 0.17185774] [0.35141146 0.56497495 0.32814226] [0.64858854 0.56497495 0.17185774] [0.09170839 0.95845883 0.49443802] [0.90829161 0.95845883 0.00556198] [0.59170839 0.45845883 0.49443802] [0.40829161 0.45845883 0.00556198] [0.90829161 0.04154117 0.50556198] [0.09170839 0.04154117 0.99443802] [0.40829161 0.54154117 0.50556198] [0.59170839 0.54154117 0.99443802] [0.60796141 0.31943736 0.80007787] [0.39203859 0.31943736 0.69992213] [0.10796141 0.81943736 0.80007787] [0.89203859 0.81943736 0.69992213] [0.39203859 0.68056264 0.19992213] [0.60796141 0.68056264 0.30007787] [0.89203859 0.18056264 0.19992213] [0.10796141 0.18056264 0.30007787] [0.5402909 0.24912531 0.68190218] [0.4597091 0.24912531 0.81809782] [0.0402909 0.74912531 0.68190218] [0.9597091 0.74912531 0.81809782] [0.4597091 0.75087469 0.31809782] [0.5402909 0.75087469 0.18190218] [0.9597091 0.25087469 0.31809782] [0.0402909 0.25087469 0.18190218] [0.77274279 0.13318507 0.64220764] [0.22725721 0.13318507 0.85779236] [0.27274279 0.63318507 0.64220764] [0.72725721 0.63318507 0.85779236] [0.22725721 0.86681493 0.35779236] [0.77274279 0.86681493 0.14220764] [0.72725721 0.36681493 0.35779236] [0.27274279 0.36681493 0.14220764] [0.25792306 0.77292479 0.75139668] [0.74207694 0.77292479 0.74860332] [0.75792306 0.27292479 0.75139668] [0.24207694 0.27292479 0.74860332] [0.74207694 0.22707521 0.24860332] [0.25792306 0.22707521 0.25139668] [0.24207694 0.72707521 0.24860332] [0.75792306 0.72707521 0.25139668] [0.6759978 0.22911153 0.87650749] [0.3240022 0.22911153 0.62349251] [0.1759978 0.72911153 0.87650749] [0.8240022 0.72911153 0.62349251] [0.3240022 0.77088847 0.12349251] [0.6759978 0.77088847 0.37650749] [0.8240022 0.27088847 0.12349251] [0.1759978 0.27088847 0.37650749] [0.69205855 0.09228166 0.76645404] [0.30794145 0.09228166 0.73354596] [0.19205855 0.59228166 0.76645404] [0.80794145 0.59228166 0.73354596] [0.30794145 0.90771834 0.23354596] [0.69205855 0.90771834 0.26645404] [0.80794145 0.40771834 0.23354596] [0.19205855 0.40771834 0.26645404] [0.55240829 0.1007654 0.6010659 ] [0.44759171 0.1007654 0.8989341 ] [0.05240829 0.6007654 0.6010659 ] [0.94759171 0.6007654 0.8989341 ] [0.44759171 0.8992346 0.3989341 ] [0.55240829 0.8992346 0.1010659 ] [0.94759171 0.3992346 0.3989341 ] [0.05240829 0.3992346 0.1010659 ] [0.2345185 0.88318388 0.59574373] [0.7654815 0.88318388 0.90425627] [0.7345185 0.38318388 0.59574373] [0.2654815 0.38318388 0.90425627] [0.7654815 0.11681612 0.40425627] [0.2345185 0.11681612 0.09574373] [0.2654815 0.61681612 0.40425627] [0.7345185 0.61681612 0.09574373] [0.53691844 0.74019026 0.81159851] [0.46308156 0.74019026 0.68840149] [0.03691844 0.24019026 0.81159851] [0.96308156 0.24019026 0.68840149] [0.46308156 0.25980974 0.18840149] [0.53691844 0.25980974 0.31159851] [0.96308156 0.75980974 0.18840149] [0.03691844 0.75980974 0.31159851] [0.47562401 0.65172846 0.49514373] [0.52437599 0.65172846 0.00485627] [0.97562401 0.15172846 0.49514373] [0.02437599 0.15172846 0.00485627] [0.52437599 0.34827154 0.50485627] [0.47562401 0.34827154 0.99514373] [0.02437599 0.84827154 0.50485627] [0.97562401 0.84827154 0.99514373] [0.60496824 0.67387829 0.67637848] [0.39503176 0.67387829 0.82362152] [0.10496824 0.17387829 0.67637848] [0.89503176 0.17387829 0.82362152] [0.39503176 0.32612171 0.32362152] [0.60496824 0.32612171 0.17637848] [0.89503176 0.82612171 0.32362152] [0.10496824 0.82612171 0.17637848] [0.56641908 0.60931158 0.4902154 ] [0.43358092 0.60931158 0.0097846 ] [0.06641908 0.10931158 0.4902154 ] [0.93358092 0.10931158 0.0097846 ] [0.43358092 0.39068842 0.5097846 ] [0.56641908 0.39068842 0.9902154 ] [0.93358092 0.89068842 0.5097846 ] [0.06641908 0.89068842 0.9902154 ] [0.45168329 0.89113268 0.64109274] [0.54831671 0.89113268 0.85890726] [0.95168329 0.39113268 0.64109274] [0.04831671 0.39113268 0.85890726] [0.54831671 0.10886732 0.35890726] [0.45168329 0.10886732 0.14109274] [0.04831671 0.60886732 0.35890726] [0.95168329 0.60886732 0.14109274] [0.66726575 0.78304429 0.61877667] [0.33273425 0.78304429 0.88122333] [0.16726575 0.28304429 0.61877667] [0.83273425 0.28304429 0.88122333] [0.33273425 0.21695571 0.38122333] [0.66726575 0.21695571 0.11877667] [0.83273425 0.71695571 0.38122333] [0.16726575 0.71695571 0.11877667] [0.63012508 0.90516853 0.73343824] [0.36987492 0.90516853 0.76656176] [0.13012508 0.40516853 0.73343824] [0.86987492 0.40516853 0.76656176] [0.36987492 0.09483147 0.26656176] [0.63012508 0.09483147 0.23343824] [0.86987492 0.59483147 0.26656176] [0.13012508 0.59483147 0.23343824] [0.63638413 0.03763075 0.60577141] [0.36361587 0.03763075 0.89422859] [0.13638413 0.53763075 0.60577141] [0.86361587 0.53763075 0.89422859] [0.36361587 0.96236925 0.39422859] [0.63638413 0.96236925 0.10577141] [0.86361587 0.46236925 0.39422859] [0.13638413 0.46236925 0.10577141]] cellpar = Cell([[25.378341670504366, 8.320217315034894e-21, -0.04574788374734782], [5.779032260350887e-21, 15.306844790707885, -6.425675522543385e-19], [0.7262561007842823, -4.1636569995086924e-19, 9.83538406619435]]) forces = [[ 1.74658792e-30 4.62616385e-09 -1.94202190e-28] [ 1.74658792e-30 4.62616385e-09 -1.94202190e-28] [-1.81820230e-30 -4.62616385e-09 1.93232346e-28] [-1.74658792e-30 -4.62616385e-09 1.94202190e-28] [-2.47058774e-10 1.53378459e-09 5.11703178e-09] [ 2.47058774e-10 1.53378459e-09 -5.11703178e-09] [-2.47058774e-10 1.53378459e-09 5.11703178e-09] [ 2.47058774e-10 1.53378459e-09 -5.11703178e-09] [ 2.47058774e-10 -1.53378459e-09 -5.11703178e-09] [-2.47058774e-10 -1.53378459e-09 5.11703178e-09] [ 2.47058774e-10 -1.53378459e-09 -5.11703178e-09] [-2.47058774e-10 -1.53378459e-09 5.11703178e-09] [ 4.61156235e-10 -1.81095183e-09 -5.02082469e-09] [-4.61156235e-10 -1.81095183e-09 5.02082469e-09] [ 4.61156235e-10 -1.81095183e-09 -5.02082469e-09] [-4.61156235e-10 -1.81095183e-09 5.02082469e-09] [-4.61156235e-10 1.81095183e-09 5.02082469e-09] [ 4.61156235e-10 1.81095183e-09 -5.02082469e-09] [-4.61156235e-10 1.81095183e-09 5.02082469e-09] [ 4.61156235e-10 1.81095183e-09 -5.02082469e-09] [ 3.10574398e-10 -5.98522932e-09 -1.68069576e-09] [-3.10574398e-10 -5.98522932e-09 1.68069576e-09] [ 3.10574398e-10 -5.98522932e-09 -1.68069576e-09] [-3.10574398e-10 -5.98522932e-09 1.68069576e-09] [-3.10574398e-10 5.98522932e-09 1.68069576e-09] [ 3.10574398e-10 5.98522932e-09 -1.68069576e-09] [-3.10574398e-10 5.98522932e-09 1.68069576e-09] [ 3.10574398e-10 5.98522932e-09 -1.68069576e-09] [ 5.68421138e-10 -4.41429109e-09 -2.03750669e-09] [-5.68421138e-10 -4.41429109e-09 2.03750669e-09] [ 5.68421138e-10 -4.41429109e-09 -2.03750669e-09] [-5.68421138e-10 -4.41429109e-09 2.03750669e-09] [-5.68421138e-10 4.41429109e-09 2.03750669e-09] [ 5.68421138e-10 4.41429109e-09 -2.03750669e-09] [-5.68421138e-10 4.41429109e-09 2.03750669e-09] [ 5.68421138e-10 4.41429109e-09 -2.03750669e-09] [ 7.70620386e-10 -1.20333510e-09 5.42120924e-10] [-7.70620386e-10 -1.20333510e-09 -5.42120924e-10] [ 7.70620386e-10 -1.20333510e-09 5.42120924e-10] [-7.70620386e-10 -1.20333510e-09 -5.42120924e-10] [-7.70620386e-10 1.20333510e-09 -5.42120924e-10] [ 7.70620386e-10 1.20333510e-09 5.42120924e-10] [-7.70620386e-10 1.20333510e-09 -5.42120924e-10] [ 7.70620386e-10 1.20333510e-09 5.42120924e-10] [ 3.33281802e-09 -4.21073507e-09 5.41450616e-10] [-3.33281802e-09 -4.21073507e-09 -5.41450616e-10] [ 3.33281802e-09 -4.21073507e-09 5.41450616e-10] [-3.33281802e-09 -4.21073507e-09 -5.41450616e-10] [-3.33281802e-09 4.21073507e-09 -5.41450616e-10] [ 3.33281802e-09 4.21073507e-09 5.41450616e-10] [-3.33281802e-09 4.21073507e-09 -5.41450616e-10] [ 3.33281802e-09 4.21073507e-09 5.41450616e-10] [ 6.27306927e-10 5.14233086e-09 5.46753117e-09] [-6.27306927e-10 5.14233086e-09 -5.46753117e-09] [ 6.27306927e-10 5.14233086e-09 5.46753117e-09] [-6.27306927e-10 5.14233086e-09 -5.46753117e-09] [-6.27306927e-10 -5.14233086e-09 -5.46753117e-09] [ 6.27306927e-10 -5.14233086e-09 5.46753117e-09] [-6.27306927e-10 -5.14233086e-09 -5.46753117e-09] [ 6.27306927e-10 -5.14233086e-09 5.46753117e-09] [ 2.43852127e-09 5.49904316e-11 5.95953206e-09] [-2.43852127e-09 5.49904316e-11 -5.95953206e-09] [ 2.43852127e-09 5.49904316e-11 5.95953206e-09] [-2.43852127e-09 5.49904316e-11 -5.95953206e-09] [-2.43852127e-09 -5.49904316e-11 -5.95953206e-09] [ 2.43852127e-09 -5.49904316e-11 5.95953206e-09] [-2.43852127e-09 -5.49904316e-11 -5.95953206e-09] [ 2.43852127e-09 -5.49904316e-11 5.95953206e-09] [-1.37582872e-09 -3.80260299e-10 -1.21726701e-10] [ 1.37582872e-09 -3.80260299e-10 1.21726701e-10] [-1.37582872e-09 -3.80260299e-10 -1.21726701e-10] [ 1.37582872e-09 -3.80260299e-10 1.21726701e-10] [ 1.37582872e-09 3.80260299e-10 1.21726701e-10] [-1.37582872e-09 3.80260299e-10 -1.21726701e-10] [ 1.37582872e-09 3.80260299e-10 1.21726701e-10] [-1.37582872e-09 3.80260299e-10 -1.21726701e-10] [-1.60933870e-09 3.30252502e-09 -2.22896539e-09] [ 1.60933870e-09 3.30252502e-09 2.22896539e-09] [-1.60933870e-09 3.30252502e-09 -2.22896539e-09] [ 1.60933870e-09 3.30252502e-09 2.22896539e-09] [ 1.60933870e-09 -3.30252502e-09 2.22896539e-09] [-1.60933870e-09 -3.30252502e-09 -2.22896539e-09] [ 1.60933870e-09 -3.30252502e-09 2.22896539e-09] [-1.60933870e-09 -3.30252502e-09 -2.22896539e-09] [-1.23404014e-09 -4.91850223e-09 -3.11937777e-09] [ 1.23404014e-09 -4.91850223e-09 3.11937777e-09] [-1.23404014e-09 -4.91850223e-09 -3.11937777e-09] [ 1.23404014e-09 -4.91850223e-09 3.11937777e-09] [ 1.23404014e-09 4.91850223e-09 3.11937777e-09] [-1.23404014e-09 4.91850223e-09 -3.11937777e-09] [ 1.23404014e-09 4.91850223e-09 3.11937777e-09] [-1.23404014e-09 4.91850223e-09 -3.11937777e-09] [ 2.02727808e-09 -4.31380979e-09 -3.72679202e-09] [-2.02727808e-09 -4.31380979e-09 3.72679202e-09] [ 2.02727808e-09 -4.31380979e-09 -3.72679202e-09] [-2.02727808e-09 -4.31380979e-09 3.72679202e-09] [-2.02727808e-09 4.31380979e-09 3.72679202e-09] [ 2.02727808e-09 4.31380979e-09 -3.72679202e-09] [-2.02727808e-09 4.31380979e-09 3.72679202e-09] [ 2.02727808e-09 4.31380979e-09 -3.72679202e-09] [-3.13481666e-09 -1.70716524e-09 9.14255454e-09] [ 3.13481666e-09 -1.70716524e-09 -9.14255454e-09] [-3.13481666e-09 -1.70716524e-09 9.14255454e-09] [ 3.13481666e-09 -1.70716524e-09 -9.14255454e-09] [ 3.13481666e-09 1.70716524e-09 -9.14255454e-09] [-3.13481666e-09 1.70716524e-09 9.14255454e-09] [ 3.13481666e-09 1.70716524e-09 -9.14255454e-09] [-3.13481666e-09 1.70716524e-09 9.14255454e-09] [-1.55248066e-10 1.29113856e-10 -7.34417946e-09] [ 1.55248066e-10 1.29113856e-10 7.34417946e-09] [-1.55248066e-10 1.29113856e-10 -7.34417946e-09] [ 1.55248066e-10 1.29113856e-10 7.34417946e-09] [ 1.55248066e-10 -1.29113856e-10 7.34417946e-09] [-1.55248066e-10 -1.29113856e-10 -7.34417946e-09] [ 1.55248066e-10 -1.29113856e-10 7.34417946e-09] [-1.55248066e-10 -1.29113856e-10 -7.34417946e-09] [ 2.06160327e-09 3.42470268e-09 6.84063639e-09] [-2.06160327e-09 3.42470268e-09 -6.84063639e-09] [ 2.06160327e-09 3.42470268e-09 6.84063639e-09] [-2.06160327e-09 3.42470268e-09 -6.84063639e-09] [-2.06160327e-09 -3.42470268e-09 -6.84063639e-09] [ 2.06160327e-09 -3.42470268e-09 6.84063639e-09] [-2.06160327e-09 -3.42470268e-09 -6.84063639e-09] [ 2.06160327e-09 -3.42470268e-09 6.84063639e-09] [ 2.37701508e-10 6.46322174e-10 2.79008867e-09] [-2.37701508e-10 6.46322174e-10 -2.79008867e-09] [ 2.37701508e-10 6.46322174e-10 2.79008867e-09] [-2.37701508e-10 6.46322174e-10 -2.79008867e-09] [-2.37701508e-10 -6.46322174e-10 -2.79008867e-09] [ 2.37701508e-10 -6.46322174e-10 2.79008867e-09] [-2.37701508e-10 -6.46322174e-10 -2.79008867e-09] [ 2.37701508e-10 -6.46322174e-10 2.79008867e-09] [ 1.82229316e-09 -1.31963885e-11 -1.04816410e-09] [-1.82229316e-09 -1.31963885e-11 1.04816410e-09] [ 1.82229316e-09 -1.31963885e-11 -1.04816410e-09] [-1.82229316e-09 -1.31963885e-11 1.04816410e-09] [-1.82229316e-09 1.31963885e-11 1.04816410e-09] [ 1.82229316e-09 1.31963885e-11 -1.04816410e-09] [-1.82229316e-09 1.31963885e-11 1.04816410e-09] [ 1.82229316e-09 1.31963885e-11 -1.04816410e-09] [-6.38076449e-09 2.22804890e-09 1.34128861e-09] [ 6.38076449e-09 2.22804890e-09 -1.34128861e-09] [-6.38076449e-09 2.22804890e-09 1.34128861e-09] [ 6.38076449e-09 2.22804890e-09 -1.34128861e-09] [ 6.38076449e-09 -2.22804890e-09 -1.34128861e-09] [-6.38076449e-09 -2.22804890e-09 1.34128861e-09] [ 6.38076449e-09 -2.22804890e-09 -1.34128861e-09] [-6.38076449e-09 -2.22804890e-09 1.34128861e-09] [-1.41130919e-09 3.68937256e-09 -1.07409505e-10] [ 1.41130919e-09 3.68937256e-09 1.07409505e-10] [-1.41130919e-09 3.68937256e-09 -1.07409505e-10] [ 1.41130919e-09 3.68937256e-09 1.07409505e-10] [ 1.41130919e-09 -3.68937256e-09 1.07409505e-10] [-1.41130919e-09 -3.68937256e-09 -1.07409505e-10] [ 1.41130919e-09 -3.68937256e-09 1.07409505e-10] [-1.41130919e-09 -3.68937256e-09 -1.07409505e-10] [ 1.99869552e-09 7.08643452e-10 -1.28106922e-09] [-1.99869552e-09 7.08643452e-10 1.28106922e-09] [ 1.99869552e-09 7.08643452e-10 -1.28106922e-09] [-1.99869552e-09 7.08643452e-10 1.28106922e-09] [-1.99869552e-09 -7.08643452e-10 1.28106922e-09] [ 1.99869552e-09 -7.08643452e-10 -1.28106922e-09] [-1.99869552e-09 -7.08643452e-10 1.28106922e-09] [ 1.99869552e-09 -7.08643452e-10 -1.28106922e-09]] stress = [ 4.61295650e-12 -1.52665638e-12 -4.44772844e-12 -3.38990305e-28 1.19317035e-11 -1.96802889e-33] energy per atom = -4.459998210848468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0