element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 14:30:52 -3927.374942 30.458256 BFGS: 1 14:30:52 -3929.457767 30.406535 BFGS: 2 14:30:52 -3930.742789 30.357608 BFGS: 3 14:30:53 -3931.569148 30.310733 BFGS: 4 14:30:53 -3932.084818 30.265539 BFGS: 5 14:30:54 -3932.378398 30.221618 BFGS: 6 14:30:54 -3932.506629 30.178744 BFGS: 7 14:30:54 -3932.497477 30.136815 BFGS: 8 14:30:54 -3932.385696 30.095452 BFGS: 9 14:30:55 -3932.187823 30.054578 BFGS: 10 14:30:55 -3931.925103 30.014177 BFGS: 11 14:30:56 -3931.601322 29.974092 BFGS: 12 14:30:56 -3931.230348 29.934427 BFGS: 13 14:30:56 -3930.819935 29.894977 BFGS: 14 14:30:56 -3930.378603 29.855724 BFGS: 15 14:30:57 -3929.921149 29.816577 BFGS: 16 14:30:57 -3929.443560 29.777625 BFGS: 17 14:30:57 -3928.961113 29.738759 BFGS: 18 14:30:57 -3928.471621 29.699992 BFGS: 19 14:30:58 -3927.991444 29.661234 BFGS: 20 14:30:58 -3927.524159 29.622425 BFGS: 21 14:30:58 -3927.061217 29.583637 BFGS: 22 14:30:59 -3926.601820 29.544932 BFGS: 23 14:30:59 -3926.151874 29.506299 BFGS: 24 14:30:59 -3925.682981 29.467735 BFGS: 25 14:31:00 -3925.165896 29.429328 BFGS: 26 14:31:00 -3924.587296 29.391292 BFGS: 27 14:31:00 -3923.970849 29.353525 BFGS: 28 14:31:01 -3923.306452 29.316103 BFGS: 29 14:31:01 -3922.628021 29.278812 BFGS: 30 14:31:02 -3921.929825 29.241742 BFGS: 31 14:31:02 -3921.215971 29.204832 BFGS: 32 14:31:03 -3920.505507 29.167872 BFGS: 33 14:31:03 -3919.791237 29.131002 BFGS: 34 14:31:04 -3919.079158 29.094140 BFGS: 35 14:31:04 -3918.369692 29.057384 BFGS: 36 14:31:05 -3917.670332 29.020583 BFGS: 37 14:31:05 -3916.972117 28.983866 BFGS: 38 14:31:06 -3916.292355 28.947063 BFGS: 39 14:31:06 -3915.623466 28.910243 BFGS: 40 14:31:07 -3914.963865 28.873425 BFGS: 41 14:31:08 -3914.312836 28.836624 BFGS: 42 14:31:09 -3913.664968 28.799819 BFGS: 43 14:31:10 -3913.025800 28.763050 BFGS: 44 14:31:11 -3912.392561 28.726271 BFGS: 45 14:31:11 -3911.759622 28.689546 BFGS: 46 14:31:12 -3911.132595 28.652887 BFGS: 47 14:31:13 -3910.509866 28.616294 BFGS: 48 14:31:13 -3909.891783 28.579697 BFGS: 49 14:31:14 -3909.285106 28.543025 BFGS: 50 14:31:15 -3908.678536 28.506508 BFGS: 51 14:31:16 -3908.083210 28.469976 BFGS: 52 14:31:17 -3907.485298 28.433500 BFGS: 53 14:31:18 -3906.902689 28.397019 BFGS: 54 14:31:20 -3906.327438 28.360518 BFGS: 55 14:31:21 -3905.760385 28.323988 BFGS: 56 14:31:22 -3905.190510 28.287573 BFGS: 57 14:31:24 -3904.631869 28.251113 BFGS: 58 14:31:25 -3904.073395 28.214778 BFGS: 59 14:31:27 -3903.521633 28.178506 BFGS: 60 14:31:29 -3902.979667 28.142108 BFGS: 61 14:31:30 -3902.437663 28.105905 BFGS: 62 14:31:31 -3901.903928 28.069578 BFGS: 63 14:31:32 -3901.381170 28.033266 BFGS: 64 14:31:33 -3900.852944 27.997036 BFGS: 65 14:31:34 -3900.335580 27.960806 BFGS: 66 14:31:36 -3899.821029 27.924689 BFGS: 67 14:31:37 -3899.317633 27.888508 BFGS: 68 14:31:39 -3898.811343 27.852417 BFGS: 69 14:31:40 -3898.316159 27.816357 BFGS: 70 14:31:41 -3897.828948 27.780295 BFGS: 71 14:31:43 -3897.341904 27.744285 BFGS: 72 14:31:44 -3896.862999 27.708374 BFGS: 73 14:31:45 -3896.389995 27.672420 BFGS: 74 14:31:47 -3895.925134 27.636433 BFGS: 75 14:31:48 -3895.465941 27.600465 BFGS: 76 14:31:49 -3895.015184 27.564509 BFGS: 77 14:31:51 -3894.561820 27.528615 BFGS: 78 14:31:53 -3894.114274 27.492847 BFGS: 79 14:31:55 -3893.672488 27.457110 BFGS: 80 14:31:57 -3893.235008 27.421332 BFGS: 81 14:31:58 -3892.807310 27.385543 BFGS: 82 14:32:00 -3892.388360 27.349690 BFGS: 83 14:32:01 -3891.974636 27.313909 BFGS: 84 14:32:03 -3891.566824 27.278174 BFGS: 85 14:32:04 -3891.161780 27.242427 BFGS: 86 14:32:07 -3890.759797 27.206666 BFGS: 87 14:32:09 -3890.368689 27.170909 BFGS: 88 14:32:11 -3889.972553 27.135278 BFGS: 89 14:32:13 -3889.589910 27.099620 BFGS: 90 14:32:14 -3889.215713 27.063990 BFGS: 91 14:32:17 -3888.844465 27.028384 BFGS: 92 14:32:20 -3888.475921 26.992781 BFGS: 93 14:32:22 -3888.118628 26.957145 BFGS: 94 14:32:24 -3887.761399 26.921592 BFGS: 95 14:32:27 -3887.412323 26.886017 BFGS: 96 14:32:29 -3887.074432 26.850425 BFGS: 97 14:32:32 -3886.729622 26.814905 BFGS: 98 14:32:35 -3886.394645 26.779505 BFGS: 99 14:32:39 -3886.065279 26.744058 BFGS: 100 14:32:42 -3885.740973 26.708564 BFGS: 101 14:32:44 -3885.425528 26.673118 BFGS: 102 14:32:46 -3885.107047 26.637732 BFGS: 103 14:32:49 -3884.805076 26.602283 BFGS: 104 14:32:51 -3884.507410 26.566912 BFGS: 105 14:32:53 -3884.213898 26.531602 BFGS: 106 14:32:55 -3883.931597 26.496160 BFGS: 107 14:32:57 -3883.654545 26.460726 BFGS: 108 14:32:59 -3883.375227 26.425395 BFGS: 109 14:33:01 -3883.101300 26.390178 BFGS: 110 14:33:04 -3882.836026 26.354796 BFGS: 111 14:33:06 -3882.578844 26.319460 BFGS: 112 14:33:08 -3882.321972 26.284115 BFGS: 113 14:33:11 -3882.068883 25.777278 BFGS: 114 14:33:13 -3881.913110 25.741894 BFGS: 115 14:33:15 -3881.760232 26.177395 BFGS: 116 14:33:18 -3881.623744 26.141512 BFGS: 117 14:33:21 -3881.480901 25.635569 BFGS: 118 14:33:24 -3881.407788 25.599942 BFGS: 119 14:33:26 -3881.345656 26.033734 BFGS: 120 14:33:28 -3881.283538 25.528629 BFGS: 121 14:33:30 -3881.291141 25.492676 BFGS: 122 14:33:32 -3881.286315 25.456933 BFGS: 123 14:33:35 -3881.285727 25.889259 BFGS: 124 14:33:38 -3881.294456 25.385313 BFGS: 125 14:33:40 -3881.358031 25.349371 BFGS: 126 14:33:42 -3881.414643 25.313503 BFGS: 127 14:33:44 -3881.469613 25.277687 BFGS: 128 14:33:47 -3881.531930 25.241897 BFGS: 129 14:33:49 -3881.593365 25.206213 BFGS: 130 14:33:51 -3881.646788 25.170728 BFGS: 131 14:33:53 -3881.714002 25.135053 BFGS: 132 14:33:54 -3881.784655 25.099357 BFGS: 133 14:33:56 -3881.860154 25.063687 BFGS: 134 14:33:58 -3881.943836 25.028067 BFGS: 135 14:33:59 -3882.024460 24.992584 BFGS: 136 14:34:00 -3882.113595 24.957008 BFGS: 137 14:34:01 -3882.208260 24.921426 BFGS: 138 14:34:02 -3882.321439 25.589275 BFGS: 139 14:34:04 -3882.471258 25.552070 BFGS: 140 14:34:05 -3882.614923 24.814172 BFGS: 141 14:34:06 -3882.886242 24.778360 BFGS: 142 14:34:08 -3883.148497 25.440548 BFGS: 143 14:34:10 -3883.350378 24.706446 BFGS: 144 14:34:12 -3883.666062 24.670409 BFGS: 145 14:34:14 -3883.982781 25.328325 BFGS: 146 14:34:15 -3884.237560 25.290801 BFGS: 147 14:34:17 -3884.468216 24.562364 BFGS: 148 14:34:19 -3884.820956 24.526429 BFGS: 149 14:34:20 -3885.173303 24.490428 BFGS: 150 14:34:22 -3885.514139 24.454613 BFGS: 151 14:34:24 -3885.852961 24.418886 BFGS: 152 14:34:26 -3886.188255 24.383357 BFGS: 153 14:34:28 -3886.530360 25.030958 BFGS: 154 14:34:30 -3886.815433 24.311948 BFGS: 155 14:34:32 -3887.207448 24.276217 BFGS: 156 14:34:34 -3887.596193 24.240518 BFGS: 157 14:34:36 -3887.978139 24.204964 BFGS: 158 14:34:39 -3888.365262 24.169434 BFGS: 159 14:34:40 -3888.767025 24.809232 BFGS: 160 14:34:43 -3889.096115 24.098269 BFGS: 161 14:34:45 -3889.532246 24.062706 BFGS: 162 14:34:47 -3889.970260 24.027146 BFGS: 163 14:34:49 -3890.411077 23.991606 BFGS: 164 14:34:51 -3890.856717 24.625020 BFGS: 165 14:34:54 -3891.237700 23.920529 BFGS: 166 14:34:56 -3891.726995 23.884961 BFGS: 167 14:34:59 -3892.208891 23.849524 BFGS: 168 14:35:02 -3892.700768 23.814084 BFGS: 169 14:35:05 -3893.200014 23.778604 BFGS: 170 14:35:07 -3893.701939 23.743180 BFGS: 171 14:35:10 -3894.211648 23.707766 BFGS: 172 14:35:12 -3894.729589 23.672337 BFGS: 173 14:35:15 -3895.244769 23.637102 BFGS: 174 14:35:17 -3895.777549 24.257994 BFGS: 175 14:35:18 -3896.242320 23.566337 BFGS: 176 14:35:20 -3896.802344 23.531085 BFGS: 177 14:35:22 -3897.375544 23.495732 BFGS: 178 14:35:25 -3897.951061 23.460465 BFGS: 179 14:35:27 -3898.536985 23.425186 BFGS: 180 14:35:28 -3899.128211 23.389949 BFGS: 181 14:35:32 -3899.716388 23.354862 BFGS: 182 14:35:34 -3900.318157 23.319706 BFGS: 183 14:35:36 -3900.922372 23.284596 BFGS: 184 14:35:39 -3901.532124 23.249595 BFGS: 185 14:35:41 -3902.147067 23.214578 BFGS: 186 14:35:43 -3902.768451 23.821080 BFGS: 187 14:35:45 -3903.320124 23.144643 BFGS: 188 14:35:47 -3903.990657 23.748594 BFGS: 189 14:35:49 -3904.571846 23.074616 BFGS: 190 14:35:52 -3905.264445 23.039613 BFGS: 191 14:35:55 -3905.958441 23.004718 BFGS: 192 14:35:58 -3906.648492 22.970033 BFGS: 193 14:36:00 -3907.351118 22.935200 BFGS: 194 14:36:03 -3908.061041 22.900489 BFGS: 195 14:36:05 -3908.783896 22.865737 BFGS: 196 14:36:07 -3909.508418 22.831020 BFGS: 197 14:36:10 -3910.234890 22.796399 BFGS: 198 14:36:13 -3910.960386 22.761869 BFGS: 199 14:36:16 -3911.690496 22.727370 BFGS: 200 14:36:18 -3912.427849 22.692902 BFGS: 201 14:36:20 -3913.163262 22.658505 BFGS: 202 14:36:23 -3913.907442 22.624202 BFGS: 203 14:36:25 -3914.658667 22.589879 BFGS: 204 14:36:28 -3915.417570 22.555581 BFGS: 205 14:36:31 -3916.180666 22.521326 BFGS: 206 14:36:33 -3916.947177 22.487183 Minimization stalled after 206 steps. Maximum force component: 3.7979312899168867 eV/Angstrom Maximum stress component: 0.8523305323770587 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 = [[2.66247388e-17 4.94078020e-01 2.50000000e-01] [5.00000000e-01 9.94078020e-01 2.50000000e-01] [0.00000000e+00 5.05921980e-01 7.50000000e-01] [5.00000000e-01 5.92198004e-03 7.50000000e-01] [2.81378464e-01 9.90753174e-01 5.74883082e-01] [7.18621536e-01 9.90753174e-01 9.25116918e-01] [7.81378464e-01 4.90753174e-01 5.74883082e-01] [2.18621536e-01 4.90753174e-01 9.25116918e-01] [7.18621536e-01 9.24682631e-03 4.25116918e-01] [2.81378464e-01 9.24682631e-03 7.48830823e-02] [2.18621536e-01 5.09246826e-01 4.25116918e-01] [7.81378464e-01 5.09246826e-01 7.48830823e-02] [1.60591809e-01 5.80034960e-02 8.12427396e-01] [8.39408191e-01 5.80034960e-02 6.87572604e-01] [6.60591809e-01 5.58003496e-01 8.12427396e-01] [3.39408191e-01 5.58003496e-01 6.87572604e-01] [8.39408191e-01 9.41996504e-01 1.87572604e-01] [1.60591809e-01 9.41996504e-01 3.12427396e-01] [3.39408191e-01 4.41996504e-01 1.87572604e-01] [6.60591809e-01 4.41996504e-01 3.12427396e-01] [1.54673581e-01 9.33070969e-01 6.86908633e-01] [8.45326419e-01 9.33070969e-01 8.13091367e-01] [6.54673581e-01 4.33070969e-01 6.86908633e-01] [3.45326419e-01 4.33070969e-01 8.13091367e-01] [8.45326419e-01 6.69290306e-02 3.13091367e-01] [1.54673581e-01 6.69290306e-02 1.86908633e-01] [3.45326419e-01 5.66929031e-01 3.13091367e-01] [6.54673581e-01 5.66929031e-01 1.86908633e-01] [9.40393896e-02 9.53918042e-01 4.99608406e-01] [9.05960610e-01 9.53918042e-01 3.91593531e-04] [5.94039390e-01 4.53918042e-01 4.99608406e-01] [4.05960610e-01 4.53918042e-01 3.91593531e-04] [9.05960610e-01 4.60819583e-02 5.00391594e-01] [9.40393896e-02 4.60819583e-02 9.99608406e-01] [4.05960610e-01 5.46081958e-01 5.00391594e-01] [5.94039390e-01 5.46081958e-01 9.99608406e-01] [5.96089932e-01 2.97415175e-01 8.02252050e-01] [4.03910068e-01 2.97415175e-01 6.97747950e-01] [9.60899317e-02 7.97415175e-01 8.02252050e-01] [9.03910068e-01 7.97415175e-01 6.97747950e-01] [4.03910068e-01 7.02584825e-01 1.97747950e-01] [5.96089932e-01 7.02584825e-01 3.02252050e-01] [9.03910068e-01 2.02584825e-01 1.97747950e-01] [9.60899317e-02 2.02584825e-01 3.02252050e-01] [5.41868066e-01 2.38214261e-01 6.46423048e-01] [4.58131934e-01 2.38214261e-01 8.53576952e-01] [4.18680665e-02 7.38214261e-01 6.46423048e-01] [9.58131934e-01 7.38214261e-01 8.53576952e-01] [4.58131934e-01 7.61785739e-01 3.53576952e-01] [5.41868066e-01 7.61785739e-01 1.46423048e-01] [9.58131934e-01 2.61785739e-01 3.53576952e-01] [4.18680665e-02 2.61785739e-01 1.46423048e-01] [7.72880288e-01 1.64355171e-01 6.62970931e-01] [2.27119712e-01 1.64355171e-01 8.37029069e-01] [2.72880288e-01 6.64355171e-01 6.62970931e-01] [7.27119712e-01 6.64355171e-01 8.37029069e-01] [2.27119712e-01 8.35644829e-01 3.37029069e-01] [7.72880288e-01 8.35644829e-01 1.62970931e-01] [7.27119712e-01 3.35644829e-01 3.37029069e-01] [2.72880288e-01 3.35644829e-01 1.62970931e-01] [2.63678196e-01 8.15324426e-01 8.02409693e-01] [7.36321804e-01 8.15324426e-01 6.97590307e-01] [7.63678196e-01 3.15324426e-01 8.02409693e-01] [2.36321804e-01 3.15324426e-01 6.97590307e-01] [7.36321804e-01 1.84675574e-01 1.97590307e-01] [2.63678196e-01 1.84675574e-01 3.02409693e-01] [2.36321804e-01 6.84675574e-01 1.97590307e-01] [7.63678196e-01 6.84675574e-01 3.02409693e-01] [6.77920971e-01 2.62289777e-01 8.90600276e-01] [3.22079029e-01 2.62289777e-01 6.09399724e-01] [1.77920971e-01 7.62289777e-01 8.90600276e-01] [8.22079029e-01 7.62289777e-01 6.09399724e-01] [3.22079029e-01 7.37710223e-01 1.09399724e-01] [6.77920971e-01 7.37710223e-01 3.90600276e-01] [8.22079029e-01 2.37710223e-01 1.09399724e-01] [1.77920971e-01 2.37710223e-01 3.90600276e-01] [6.82774530e-01 9.91589062e-02 7.79827331e-01] [3.17225470e-01 9.91589062e-02 7.20172669e-01] [1.82774530e-01 5.99158906e-01 7.79827331e-01] [8.17225470e-01 5.99158906e-01 7.20172669e-01] [3.17225470e-01 9.00841094e-01 2.20172669e-01] [6.82774530e-01 9.00841094e-01 2.79827331e-01] [8.17225470e-01 4.00841094e-01 2.20172669e-01] [1.82774530e-01 4.00841094e-01 2.79827331e-01] [5.45240889e-01 8.42756817e-02 5.99621206e-01] [4.54759111e-01 8.42756817e-02 9.00378794e-01] [4.52408891e-02 5.84275682e-01 5.99621206e-01] [9.54759111e-01 5.84275682e-01 9.00378794e-01] [4.54759111e-01 9.15724318e-01 4.00378794e-01] [5.45240889e-01 9.15724318e-01 9.96212063e-02] [9.54759111e-01 4.15724318e-01 4.00378794e-01] [4.52408891e-02 4.15724318e-01 9.96212063e-02] [2.28625052e-01 8.44944635e-01 5.75138180e-01] [7.71374948e-01 8.44944635e-01 9.24861820e-01] [7.28625052e-01 3.44944635e-01 5.75138180e-01] [2.71374948e-01 3.44944635e-01 9.24861820e-01] [7.71374948e-01 1.55055365e-01 4.24861820e-01] [2.28625052e-01 1.55055365e-01 7.51381795e-02] [2.71374948e-01 6.55055365e-01 4.24861820e-01] [7.28625052e-01 6.55055365e-01 7.51381795e-02] [5.40471852e-01 7.20984882e-01 8.28779377e-01] [4.59528148e-01 7.20984882e-01 6.71220623e-01] [4.04718523e-02 2.20984882e-01 8.28779377e-01] [9.59528148e-01 2.20984882e-01 6.71220623e-01] [4.59528148e-01 2.79015118e-01 1.71220623e-01] [5.40471852e-01 2.79015118e-01 3.28779377e-01] [9.59528148e-01 7.79015118e-01 1.71220623e-01] [4.04718523e-02 7.79015118e-01 3.28779377e-01] [4.84858115e-01 6.12704909e-01 4.44925490e-01] [5.15141885e-01 6.12704909e-01 5.50745101e-02] [9.84858115e-01 1.12704909e-01 4.44925490e-01] [1.51418849e-02 1.12704909e-01 5.50745101e-02] [5.15141885e-01 3.87295091e-01 5.55074510e-01] [4.84858115e-01 3.87295091e-01 9.44925490e-01] [1.51418849e-02 8.87295091e-01 5.55074510e-01] [9.84858115e-01 8.87295091e-01 9.44925490e-01] [6.21410060e-01 6.86407231e-01 6.73062132e-01] [3.78589940e-01 6.86407231e-01 8.26937868e-01] [1.21410060e-01 1.86407231e-01 6.73062132e-01] [8.78589940e-01 1.86407231e-01 8.26937868e-01] [3.78589940e-01 3.13592769e-01 3.26937868e-01] [6.21410060e-01 3.13592769e-01 1.73062132e-01] [8.78589940e-01 8.13592769e-01 3.26937868e-01] [1.21410060e-01 8.13592769e-01 1.73062132e-01] [5.67054938e-01 6.03416449e-01 5.20488268e-01] [4.32945062e-01 6.03416449e-01 9.79511732e-01] [6.70549378e-02 1.03416449e-01 5.20488268e-01] [9.32945062e-01 1.03416449e-01 9.79511732e-01] [4.32945062e-01 3.96583551e-01 4.79511732e-01] [5.67054938e-01 3.96583551e-01 2.04882679e-02] [9.32945062e-01 8.96583551e-01 4.79511732e-01] [6.70549378e-02 8.96583551e-01 2.04882679e-02] [4.73857373e-01 8.82305222e-01 6.19798305e-01] [5.26142627e-01 8.82305222e-01 8.80201695e-01] [9.73857373e-01 3.82305222e-01 6.19798305e-01] [2.61426269e-02 3.82305222e-01 8.80201695e-01] [5.26142627e-01 1.17694778e-01 3.80201695e-01] [4.73857373e-01 1.17694778e-01 1.19798305e-01] [2.61426269e-02 6.17694778e-01 3.80201695e-01] [9.73857373e-01 6.17694778e-01 1.19798305e-01] [6.60163493e-01 8.38195017e-01 5.68221853e-01] [3.39836507e-01 8.38195017e-01 9.31778147e-01] [1.60163493e-01 3.38195017e-01 5.68221853e-01] [8.39836507e-01 3.38195017e-01 9.31778147e-01] [3.39836507e-01 1.61804983e-01 4.31778147e-01] [6.60163493e-01 1.61804983e-01 6.82218529e-02] [8.39836507e-01 6.61804983e-01 4.31778147e-01] [1.60163493e-01 6.61804983e-01 6.82218529e-02] [6.21765273e-01 9.19101327e-01 7.60317026e-01] [3.78234727e-01 9.19101327e-01 7.39682974e-01] [1.21765273e-01 4.19101327e-01 7.60317026e-01] [8.78234727e-01 4.19101327e-01 7.39682974e-01] [3.78234727e-01 8.08986727e-02 2.39682974e-01] [6.21765273e-01 8.08986727e-02 2.60317026e-01] [8.78234727e-01 5.80898673e-01 2.39682974e-01] [1.21765273e-01 5.80898673e-01 2.60317026e-01] [6.39188647e-01 7.32348990e-02 5.66857705e-01] [3.60811353e-01 7.32348990e-02 9.33142295e-01] [1.39188647e-01 5.73234899e-01 5.66857705e-01] [8.60811353e-01 5.73234899e-01 9.33142295e-01] [3.60811353e-01 9.26765101e-01 4.33142295e-01] [6.39188647e-01 9.26765101e-01 6.68577046e-02] [8.60811353e-01 4.26765101e-01 4.33142295e-01] [1.39188647e-01 4.26765101e-01 6.68577046e-02]] cellpar = Cell([[27.105965327056097, 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6.21874861e-01 -3.03972472e-01] [ 1.48581604e+00 6.21874861e-01 3.03972472e-01] [-1.48581604e+00 6.21874861e-01 -3.03972472e-01] [ 1.48581604e+00 6.21874861e-01 3.03972472e-01] [ 1.28856896e-02 -7.54670229e-01 1.01225703e-01] [-1.28856896e-02 -7.54670229e-01 -1.01225703e-01] [ 1.28856896e-02 -7.54670229e-01 1.01225703e-01] [-1.28856896e-02 -7.54670229e-01 -1.01225703e-01] [-1.28856896e-02 7.54670229e-01 -1.01225703e-01] [ 1.28856896e-02 7.54670229e-01 1.01225703e-01] [-1.28856896e-02 7.54670229e-01 -1.01225703e-01] [ 1.28856896e-02 7.54670229e-01 1.01225703e-01] [ 7.84792066e-01 -7.50890884e-01 -1.06254335e+00] [-7.84792066e-01 -7.50890884e-01 1.06254335e+00] [ 7.84792066e-01 -7.50890884e-01 -1.06254335e+00] [-7.84792066e-01 -7.50890884e-01 1.06254335e+00] [-7.84792066e-01 7.50890884e-01 1.06254335e+00] [ 7.84792066e-01 7.50890884e-01 -1.06254335e+00] [-7.84792066e-01 7.50890884e-01 1.06254335e+00] [ 7.84792066e-01 7.50890884e-01 -1.06254335e+00] [-1.23628105e+00 -1.07289211e+00 6.66615887e-01] [ 1.23628105e+00 -1.07289211e+00 -6.66615887e-01] [-1.23628105e+00 -1.07289211e+00 6.66615887e-01] [ 1.23628105e+00 -1.07289211e+00 -6.66615887e-01] [ 1.23628105e+00 1.07289211e+00 -6.66615887e-01] [-1.23628105e+00 1.07289211e+00 6.66615887e-01] [ 1.23628105e+00 1.07289211e+00 -6.66615887e-01] [-1.23628105e+00 1.07289211e+00 6.66615887e-01] [-4.34195522e-01 -3.91852436e-01 -1.67234100e+00] [ 4.34195522e-01 -3.91852436e-01 1.67234100e+00] [-4.34195522e-01 -3.91852436e-01 -1.67234100e+00] [ 4.34195522e-01 -3.91852436e-01 1.67234100e+00] [ 4.34195522e-01 3.91852436e-01 1.67234100e+00] [-4.34195522e-01 3.91852436e-01 -1.67234100e+00] [ 4.34195522e-01 3.91852436e-01 1.67234100e+00] [-4.34195522e-01 3.91852436e-01 -1.67234100e+00] [-1.16196404e-01 1.48553121e+00 1.87129303e+00] [ 1.16196404e-01 1.48553121e+00 -1.87129303e+00] [-1.16196404e-01 1.48553121e+00 1.87129303e+00] [ 1.16196404e-01 1.48553121e+00 -1.87129303e+00] [ 1.16196404e-01 -1.48553121e+00 -1.87129303e+00] 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3.28310566e-01 -4.74733540e-02] [-2.14865908e+00 3.28310566e-01 4.74733540e-02] [ 2.14865908e+00 3.28310566e-01 -4.74733540e-02] [ 2.14865908e+00 -3.28310566e-01 -4.74733540e-02] [-2.14865908e+00 -3.28310566e-01 4.74733540e-02] [ 2.14865908e+00 -3.28310566e-01 -4.74733540e-02] [-2.14865908e+00 -3.28310566e-01 4.74733540e-02] [ 7.80831776e-01 -1.33342080e+00 -3.74714036e-01] [-7.80831776e-01 -1.33342080e+00 3.74714036e-01] [ 7.80831776e-01 -1.33342080e+00 -3.74714036e-01] [-7.80831776e-01 -1.33342080e+00 3.74714036e-01] [-7.80831776e-01 1.33342080e+00 3.74714036e-01] [ 7.80831776e-01 1.33342080e+00 -3.74714036e-01] [-7.80831776e-01 1.33342080e+00 3.74714036e-01] [ 7.80831776e-01 1.33342080e+00 -3.74714036e-01] [-2.72068849e-01 -2.75538623e+00 -4.44045690e-01] [ 2.72068849e-01 -2.75538623e+00 4.44045690e-01] [-2.72068849e-01 -2.75538623e+00 -4.44045690e-01] [ 2.72068849e-01 -2.75538623e+00 4.44045690e-01] [ 2.72068849e-01 2.75538623e+00 4.44045690e-01] [-2.72068849e-01 2.75538623e+00 -4.44045690e-01] [ 2.72068849e-01 2.75538623e+00 4.44045690e-01] [-2.72068849e-01 2.75538623e+00 -4.44045690e-01] [ 2.11962829e-01 -2.17065479e+00 3.65891429e-01] [-2.11962829e-01 -2.17065479e+00 -3.65891429e-01] [ 2.11962829e-01 -2.17065479e+00 3.65891429e-01] [-2.11962829e-01 -2.17065479e+00 -3.65891429e-01] [-2.11962829e-01 2.17065479e+00 -3.65891429e-01] [ 2.11962829e-01 2.17065479e+00 3.65891429e-01] [-2.11962829e-01 2.17065479e+00 -3.65891429e-01] [ 2.11962829e-01 2.17065479e+00 3.65891429e-01] [ 8.75097708e-01 -2.28130599e+00 -3.38323206e+00] [-8.75097708e-01 -2.28130599e+00 3.38323206e+00] [ 8.75097708e-01 -2.28130599e+00 -3.38323206e+00] [-8.75097708e-01 -2.28130599e+00 3.38323206e+00] [-8.75097708e-01 2.28130599e+00 3.38323206e+00] [ 8.75097708e-01 2.28130599e+00 -3.38323206e+00] [-8.75097708e-01 2.28130599e+00 3.38323206e+00] [ 8.75097708e-01 2.28130599e+00 -3.38323206e+00] [ 1.87960497e+00 9.40806006e-01 5.90302504e-01] [-1.87960497e+00 9.40806006e-01 -5.90302504e-01] [ 1.87960497e+00 9.40806006e-01 5.90302504e-01] [-1.87960497e+00 9.40806006e-01 -5.90302504e-01] [-1.87960497e+00 -9.40806006e-01 -5.90302504e-01] [ 1.87960497e+00 -9.40806006e-01 5.90302504e-01] [-1.87960497e+00 -9.40806006e-01 -5.90302504e-01] [ 1.87960497e+00 -9.40806006e-01 5.90302504e-01] [ 6.92515330e-01 4.03898654e-01 2.46989169e+00] [-6.92515330e-01 4.03898654e-01 -2.46989169e+00] [ 6.92515330e-01 4.03898654e-01 2.46989169e+00] [-6.92515330e-01 4.03898654e-01 -2.46989169e+00] [-6.92515330e-01 -4.03898654e-01 -2.46989169e+00] [ 6.92515330e-01 -4.03898654e-01 2.46989169e+00] [-6.92515330e-01 -4.03898654e-01 -2.46989169e+00] [ 6.92515330e-01 -4.03898654e-01 2.46989169e+00] [ 2.76919530e+00 -2.28049395e+00 -2.25244792e-01] [-2.76919530e+00 -2.28049395e+00 2.25244792e-01] [ 2.76919530e+00 -2.28049395e+00 -2.25244792e-01] [-2.76919530e+00 -2.28049395e+00 2.25244792e-01] [-2.76919530e+00 2.28049395e+00 2.25244792e-01] [ 2.76919530e+00 2.28049395e+00 -2.25244792e-01] [-2.76919530e+00 2.28049395e+00 2.25244792e-01] [ 2.76919530e+00 2.28049395e+00 -2.25244792e-01] [-3.35343438e+00 3.73441749e+00 -1.81206219e+00] [ 3.35343438e+00 3.73441749e+00 1.81206219e+00] [-3.35343438e+00 3.73441749e+00 -1.81206219e+00] [ 3.35343438e+00 3.73441749e+00 1.81206219e+00] [ 3.35343438e+00 -3.73441749e+00 1.81206219e+00] [-3.35343438e+00 -3.73441749e+00 -1.81206219e+00] [ 3.35343438e+00 -3.73441749e+00 1.81206219e+00] [-3.35343438e+00 -3.73441749e+00 -1.81206219e+00] [-2.44080356e-01 1.19546235e+00 2.02507334e+00] [ 2.44080356e-01 1.19546235e+00 -2.02507334e+00] [-2.44080356e-01 1.19546235e+00 2.02507334e+00] [ 2.44080356e-01 1.19546235e+00 -2.02507334e+00] [ 2.44080356e-01 -1.19546235e+00 -2.02507334e+00] [-2.44080356e-01 -1.19546235e+00 2.02507334e+00] [ 2.44080356e-01 -1.19546235e+00 -2.02507334e+00] [-2.44080356e-01 -1.19546235e+00 2.02507334e+00] [ 8.35212843e-01 1.66523810e+00 -2.15409644e+00] [-8.35212843e-01 1.66523810e+00 2.15409644e+00] [ 8.35212843e-01 1.66523810e+00 -2.15409644e+00] [-8.35212843e-01 1.66523810e+00 2.15409644e+00] [-8.35212843e-01 -1.66523810e+00 2.15409644e+00] [ 8.35212843e-01 -1.66523810e+00 -2.15409644e+00] [-8.35212843e-01 -1.66523810e+00 2.15409644e+00] [ 8.35212843e-01 -1.66523810e+00 -2.15409644e+00]] stress = [-8.37430846e-01 -8.39493638e-01 -8.52330532e-01 -1.48193413e-22 -1.03405939e-02 -2.98828856e-21] energy per atom = -23.883824249856975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0