element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 15:41:55 -320.221259 1.457672 BFGS: 1 15:41:56 -322.104461 1.234750 BFGS: 2 15:41:58 -325.096860 0.652649 BFGS: 3 15:42:00 -326.141952 0.416360 BFGS: 4 15:42:03 -326.323231 0.346144 BFGS: 5 15:42:07 -326.833645 0.239388 BFGS: 6 15:42:13 -326.905392 0.235191 BFGS: 7 15:42:17 -327.185273 0.193314 BFGS: 8 15:42:19 -327.239317 0.174049 BFGS: 9 15:42:24 -327.291733 0.148772 BFGS: 10 15:42:27 -327.327893 0.124832 BFGS: 11 15:42:29 -327.364287 0.084145 BFGS: 12 15:42:31 -327.384461 0.096477 BFGS: 13 15:42:34 -327.405482 0.105188 BFGS: 14 15:42:37 -327.429282 0.099306 BFGS: 15 15:42:39 -327.455201 0.083122 BFGS: 16 15:42:42 -327.476439 0.081073 BFGS: 17 15:42:44 -327.492298 0.071057 BFGS: 18 15:42:46 -327.505472 0.059950 BFGS: 19 15:42:49 -327.516646 0.061589 BFGS: 20 15:42:52 -327.524192 0.053400 BFGS: 21 15:42:55 -327.529772 0.045877 BFGS: 22 15:42:58 -327.535460 0.047172 BFGS: 23 15:43:01 -327.541363 0.036339 BFGS: 24 15:43:03 -327.546125 0.037456 BFGS: 25 15:43:05 -327.549735 0.038252 BFGS: 26 15:43:06 -327.553787 0.048389 BFGS: 27 15:43:07 -327.559900 0.054618 BFGS: 28 15:43:08 -327.567940 0.049967 BFGS: 29 15:43:09 -327.575930 0.060800 BFGS: 30 15:43:11 -327.582132 0.049418 BFGS: 31 15:43:12 -327.586608 0.038059 BFGS: 32 15:43:13 -327.590082 0.043253 BFGS: 33 15:43:14 -327.593047 0.037575 BFGS: 34 15:43:16 -327.595699 0.040904 BFGS: 35 15:43:17 -327.598463 0.031960 BFGS: 36 15:43:19 -327.601356 0.034496 BFGS: 37 15:43:20 -327.603789 0.034509 BFGS: 38 15:43:22 -327.605512 0.023900 BFGS: 39 15:43:24 -327.607165 0.026451 BFGS: 40 15:43:25 -327.609362 0.033701 BFGS: 41 15:43:26 -327.611996 0.034647 BFGS: 42 15:43:26 -327.614458 0.031150 BFGS: 43 15:43:27 -327.616390 0.023239 BFGS: 44 15:43:27 -327.617972 0.021972 BFGS: 45 15:43:28 -327.619359 0.019500 BFGS: 46 15:43:29 -327.620421 0.021786 BFGS: 47 15:43:29 -327.621171 0.017991 BFGS: 48 15:43:30 -327.621867 0.015320 BFGS: 49 15:43:31 -327.622700 0.017051 BFGS: 50 15:43:33 -327.623620 0.018836 BFGS: 51 15:43:34 -327.624548 0.023369 BFGS: 52 15:43:35 -327.625526 0.022986 BFGS: 53 15:43:35 -327.626594 0.018954 BFGS: 54 15:43:36 -327.627531 0.018564 BFGS: 55 15:43:37 -327.628119 0.013837 BFGS: 56 15:43:39 -327.628477 0.012627 BFGS: 57 15:43:39 -327.628847 0.013040 BFGS: 58 15:43:40 -327.629304 0.013729 BFGS: 59 15:43:41 -327.629702 0.010223 BFGS: 60 15:43:42 -327.629930 0.007487 BFGS: 61 15:43:44 -327.630060 0.006637 BFGS: 62 15:43:46 -327.630184 0.007591 BFGS: 63 15:43:49 -327.630307 0.007459 BFGS: 64 15:43:52 -327.630386 0.005090 BFGS: 65 15:43:54 -327.630423 0.004167 BFGS: 66 15:43:56 -327.630445 0.003517 BFGS: 67 15:43:58 -327.630465 0.003608 BFGS: 68 15:44:00 -327.630480 0.003735 BFGS: 69 15:44:02 -327.630489 0.003831 BFGS: 70 15:44:04 -327.630498 0.003888 BFGS: 71 15:44:06 -327.630509 0.003904 BFGS: 72 15:44:07 -327.630520 0.003870 BFGS: 73 15:44:08 -327.630528 0.003810 BFGS: 74 15:44:09 -327.630535 0.003758 BFGS: 75 15:44:10 -327.630542 0.003733 BFGS: 76 15:44:10 -327.630547 0.003744 BFGS: 77 15:44:11 -327.630551 0.003776 BFGS: 78 15:44:11 -327.630554 0.003810 BFGS: 79 15:44:12 -327.630558 0.003839 BFGS: 80 15:44:13 -327.630563 0.003849 BFGS: 81 15:44:14 -327.630569 0.003830 BFGS: 82 15:44:15 -327.630574 0.003791 BFGS: 83 15:44:16 -327.630580 0.003743 BFGS: 84 15:44:17 -327.630588 0.003698 BFGS: 85 15:44:18 -327.630596 0.003678 BFGS: 86 15:44:19 -327.630603 0.003686 BFGS: 87 15:44:19 -327.630610 0.003704 BFGS: 88 15:44:20 -327.630621 0.003716 BFGS: 89 15:44:22 -327.630640 0.003694 BFGS: 90 15:44:22 -327.630668 0.003599 BFGS: 91 15:44:23 -327.630696 0.003435 BFGS: 92 15:44:23 -327.630716 0.003284 BFGS: 93 15:44:23 -327.630728 0.003195 BFGS: 94 15:44:24 -327.630738 0.003146 BFGS: 95 15:44:24 -327.630747 0.003122 BFGS: 96 15:44:25 -327.630756 0.003107 BFGS: 97 15:44:26 -327.630764 0.003078 BFGS: 98 15:44:27 -327.630774 0.003011 BFGS: 99 15:44:28 -327.630785 0.002893 BFGS: 100 15:44:29 -327.630795 0.002746 BFGS: 101 15:44:30 -327.630806 0.002635 BFGS: 102 15:44:31 -327.630819 0.002666 BFGS: 103 15:44:32 -327.630837 0.002739 BFGS: 104 15:44:33 -327.630859 0.002812 BFGS: 105 15:44:34 -327.630879 0.002600 BFGS: 106 15:44:35 -327.630895 0.002429 BFGS: 107 15:44:35 -327.630912 0.002880 BFGS: 108 15:44:36 -327.630929 0.002782 BFGS: 109 15:44:37 -327.630943 0.002099 BFGS: 110 15:44:37 -327.630953 0.001622 BFGS: 111 15:44:38 -327.630962 0.002046 BFGS: 112 15:44:39 -327.630972 0.002045 BFGS: 113 15:44:39 -327.630983 0.001834 BFGS: 114 15:44:41 -327.630990 0.001273 BFGS: 115 15:44:41 -327.630993 0.001124 BFGS: 116 15:44:43 -327.630996 0.001153 BFGS: 117 15:44:46 -327.630999 0.000949 BFGS: 118 15:44:48 -327.631001 0.000962 BFGS: 119 15:44:51 -327.631002 0.000972 BFGS: 120 15:44:54 -327.631003 0.000979 BFGS: 121 15:44:58 -327.631005 0.000986 BFGS: 122 15:45:01 -327.631006 0.000988 BFGS: 123 15:45:02 -327.631007 0.000985 BFGS: 124 15:45:04 -327.631008 0.000977 BFGS: 125 15:45:06 -327.631009 0.000966 BFGS: 126 15:45:07 -327.631009 0.000991 BFGS: 127 15:45:09 -327.631010 0.000997 BFGS: 128 15:45:11 -327.631010 0.000998 BFGS: 129 15:45:13 -327.631010 0.001001 BFGS: 130 15:45:15 -327.631010 0.001010 BFGS: 131 15:45:17 -327.631011 0.001022 BFGS: 132 15:45:19 -327.631011 0.001034 BFGS: 133 15:45:20 -327.631012 0.001042 BFGS: 134 15:45:22 -327.631014 0.001034 BFGS: 135 15:45:23 -327.631016 0.001039 BFGS: 136 15:45:26 -327.631020 0.001612 BFGS: 137 15:45:29 -327.631026 0.001939 BFGS: 138 15:45:32 -327.631035 0.001854 BFGS: 139 15:45:36 -327.631048 0.002466 BFGS: 140 15:45:38 -327.631063 0.002304 BFGS: 141 15:45:39 -327.631076 0.001536 BFGS: 142 15:45:41 -327.631084 0.001424 BFGS: 143 15:45:44 -327.631090 0.001469 BFGS: 144 15:45:45 -327.631097 0.001673 BFGS: 145 15:45:47 -327.631108 0.001697 BFGS: 146 15:45:50 -327.631116 0.001223 BFGS: 147 15:45:51 -327.631120 0.000811 BFGS: 148 15:45:52 -327.631121 0.000670 BFGS: 149 15:45:54 -327.631122 0.000433 BFGS: 150 15:45:55 -327.631122 0.000169 BFGS: 151 15:45:56 -327.631122 0.000083 BFGS: 152 15:45:57 -327.631122 0.000054 BFGS: 153 15:45:58 -327.631122 0.000036 BFGS: 154 15:45:59 -327.631122 0.000018 BFGS: 155 15:46:00 -327.631122 0.000009 BFGS: 156 15:46:01 -327.631122 0.000007 BFGS: 157 15:46:03 -327.631122 0.000005 BFGS: 158 15:46:04 -327.631122 0.000002 BFGS: 159 15:46:06 -327.631122 0.000001 BFGS: 160 15:46:08 -327.631122 0.000000 BFGS: 161 15:46:09 -327.631122 0.000000 BFGS: 162 15:46:11 -327.631122 0.000000 BFGS: 163 15:46:12 -327.631122 0.000000 BFGS: 164 15:46:15 -327.631122 0.000000 BFGS: 165 15:46:16 -327.631122 0.000000 BFGS: 166 15:46:18 -327.631122 0.000000 Minimization converged after 166 steps. Maximum force component: 7.6012060784546e-09 eV/Angstrom Maximum stress component: 1.5531019234906874e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.4598205 0.28422885 0.3959149 ] [0.71577115 0.17559165 0.3959149 ] [0.82440835 0.5401795 0.3959149 ] [0.12648717 0.61756219 0.72924824] [0.38243781 0.50892498 0.72924824] [0.49107502 0.87351283 0.72924824] [0.79315384 0.95089552 0.06258157] [0.04910448 0.84225832 0.06258157] [0.15774168 0.20684616 0.06258157] [0.5401795 0.71577115 0.6040851 ] [0.28422885 0.82440835 0.6040851 ] [0.17559165 0.4598205 0.6040851 ] [0.20684616 0.04910448 0.93741843] [0.95089552 0.15774168 0.93741843] [0.84225832 0.79315384 0.93741843] [0.87351283 0.38243781 0.27075176] [0.61756219 0.49107502 0.27075176] [0.50892498 0.12648717 0.27075176] [0.2651452 0.06938701 0.48399765] [0.93061299 0.19575819 0.48399765] [0.80424181 0.7348548 0.48399765] [0.93181187 0.40272034 0.81733098] [0.59727966 0.52909152 0.81733098] [0.47090848 0.06818813 0.81733098] [0.59847853 0.73605368 0.15066431] [0.26394632 0.86242486 0.15066431] [0.13757514 0.40152147 0.15066431] [0.7348548 0.93061299 0.51600235] [0.06938701 0.80424181 0.51600235] [0.19575819 0.2651452 0.51600235] [0.40152147 0.26394632 0.84933569] [0.73605368 0.13757514 0.84933569] [0.86242486 0.59847853 0.84933569] [0.06818813 0.59727966 0.18266902] [0.40272034 0.47090848 0.18266902] [0.52909152 0.93181187 0.18266902] [0.88188771 0.96274625 0.86666523] [0.03725375 0.91914146 0.86666523] [0.08085854 0.11811229 0.86666523] [0.54855438 0.29607958 0.19999856] [0.70392042 0.2524748 0.19999856] [0.7475252 0.45144562 0.19999856] [0.21522105 0.62941292 0.5333319 ] [0.37058708 0.58580813 0.5333319 ] [0.41419187 0.78477895 0.5333319 ] [0.11811229 0.03725375 0.13333477] [0.96274625 0.08085854 0.13333477] [0.91914146 0.88188771 0.13333477] [0.78477895 0.37058708 0.4666681 ] [0.62941292 0.41419187 0.4666681 ] [0.58580813 0.21522105 0.4666681 ] [0.45144562 0.70392042 0.80000144] [0.29607958 0.7475252 0.80000144] [0.2524748 0.54855438 0.80000144] [0.37100933 0.03437711 0.37637304] [0.96562289 0.33663221 0.37637304] [0.66336779 0.62899067 0.37637304] [0.03767599 0.36771045 0.70970638] [0.63228955 0.66996555 0.70970638] [0.33003445 0.96232401 0.70970638] [0.70434266 0.70104378 0.04303971] [0.29895622 0.00329888 0.04303971] [0.99670112 0.29565734 0.04303971] [0.62899067 0.96562289 0.62362696] [0.03437711 0.66336779 0.62362696] [0.33663221 0.37100933 0.62362696] [0.29565734 0.29895622 0.95696029] [0.70104378 0.99670112 0.95696029] [0.00329888 0.70434266 0.95696029] [0.96232401 0.63228955 0.29029362] [0.36771045 0.33003445 0.29029362] [0.66996555 0.03767599 0.29029362] [0.25275693 0.16478202 0.59558865] [0.83521798 0.08797491 0.59558865] [0.91202509 0.74724307 0.59558865] [0.9194236 0.49811535 0.92892199] [0.50188465 0.42130825 0.92892199] [0.57869175 0.0805764 0.92892199] [0.58609027 0.83144869 0.26225532] [0.16855131 0.75464158 0.26225532] [0.24535842 0.41390973 0.26225532] [0.74724307 0.83521798 0.40441135] [0.16478202 0.91202509 0.40441135] [0.08797491 0.25275693 0.40441135] [0.41390973 0.16855131 0.73774468] [0.83144869 0.24535842 0.73774468] [0.75464158 0.58609027 0.73774468] [0.0805764 0.50188465 0.07107801] [0.49811535 0.57869175 0.07107801] [0.42130825 0.9194236 0.07107801] [0.30354737 0.34014133 0.40770106] [0.65985867 0.96340605 0.40770106] [0.03659395 0.69645263 0.40770106] [0.97021404 0.67347466 0.74103439] [0.32652534 0.29673938 0.74103439] [0.70326062 0.02978596 0.74103439] [0.63688071 0.00680799 0.07436772] [0.99319201 0.63007271 0.07436772] [0.36992729 0.36311929 0.07436772] [0.69645263 0.65985867 0.59229894] [0.34014133 0.03659395 0.59229894] [0.96340605 0.30354737 0.59229894] [0.36311929 0.99319201 0.92563228] [0.00680799 0.36992729 0.92563228] [0.63007271 0.63688071 0.92563228] [0.02978596 0.32652534 0.25896561] [0.67347466 0.70326062 0.25896561] [0.29673938 0.97021404 0.25896561] [0.43970853 0.24139694 0.52710845] [0.75860306 0.19831159 0.52710845] [0.80168841 0.56029147 0.52710845] [0.1063752 0.57473028 0.86044178] [0.42526972 0.53164492 0.86044178] [0.46835508 0.8936248 0.86044178] [0.77304187 0.90806361 0.19377511] [0.09193639 0.86497825 0.19377511] [0.13502175 0.22695813 0.19377511] [0.56029147 0.75860306 0.47289155] [0.24139694 0.80168841 0.47289155] [0.19831159 0.43970853 0.47289155] [0.22695813 0.09193639 0.80622489] [0.90806361 0.13502175 0.80622489] [0.86497825 0.77304187 0.80622489] [0.8936248 0.42526972 0.13955822] [0.57473028 0.46835508 0.13955822] [0.53164492 0.1063752 0.13955822] [0.26237415 0.13947704 0.36633828] [0.86052296 0.1228971 0.36633828] [0.8771029 0.73762585 0.36633828] [0.92904081 0.47281038 0.69967161] [0.52718962 0.45623044 0.69967161] [0.54376956 0.07095919 0.69967161] [0.59570748 0.80614371 0.03300495] [0.19385629 0.78956377 0.03300495] [0.21043623 0.40429252 0.03300495] [0.73762585 0.86052296 0.63366172] [0.13947704 0.8771029 0.63366172] [0.1228971 0.26237415 0.63366172] [0.40429252 0.19385629 0.96699505] [0.80614371 0.21043623 0.96699505] [0.78956377 0.59570748 0.96699505] [0.07095919 0.52718962 0.30032839] [0.47281038 0.54376956 0.30032839] [0.45623044 0.92904081 0.30032839] [0.52513516 0.28923097 0.46418654] [0.71076903 0.23590418 0.46418654] [0.76409582 0.47486484 0.46418654] [0.19180182 0.62256431 0.79751987] [0.37743569 0.56923752 0.79751987] [0.43076248 0.80819818 0.79751987] [0.85846849 0.95589764 0.1308532 ] [0.04410236 0.90257085 0.1308532 ] [0.09742915 0.14153151 0.1308532 ] [0.47486484 0.71076903 0.53581346] [0.28923097 0.76409582 0.53581346] [0.23590418 0.52513516 0.53581346] [0.14153151 0.04410236 0.8691468 ] [0.95589764 0.09742915 0.8691468 ] [0.90257085 0.85846849 0.8691468 ] [0.80819818 0.37743569 0.20248013] [0.62256431 0.43076248 0.20248013] [0.56923752 0.19180182 0.20248013] [0.26418736 0.03843207 0.40618503] [0.96156793 0.2257553 0.40618503] [0.7742447 0.73581264 0.40618503] [0.93085403 0.3717654 0.73951837] [0.6282346 0.55908863 0.73951837] [0.44091137 0.06914597 0.73951837] [0.5975207 0.70509873 0.0728517 ] [0.29490127 0.89242197 0.0728517 ] [0.10757803 0.4024793 0.0728517 ] [0.73581264 0.96156793 0.59381497] [0.03843207 0.7742447 0.59381497] [0.2257553 0.26418736 0.59381497] [0.4024793 0.29490127 0.9271483 ] [0.70509873 0.10757803 0.9271483 ] [0.89242197 0.5975207 0.9271483 ] [0.06914597 0.6282346 0.26048163] [0.3717654 0.44091137 0.26048163] [0.55908863 0.93085403 0.26048163] [0.32696178 0.12866248 0.55174078] [0.87133752 0.1982993 0.55174078] [0.8017007 0.67303822 0.55174078] [0.99362845 0.46199581 0.88507411] [0.53800419 0.53163263 0.88507411] [0.46836737 0.00637155 0.88507411] [0.66029512 0.79532915 0.21840745] [0.20467085 0.86496597 0.21840745] [0.13503403 0.33970488 0.21840745] [0.67303822 0.87133752 0.44825922] [0.12866248 0.8017007 0.44825922] [0.1982993 0.32696178 0.44825922] [0.33970488 0.20467085 0.78159255] [0.79532915 0.13503403 0.78159255] [0.86496597 0.66029512 0.78159255] [0.00637155 0.53800419 0.11492589] [0.46199581 0.46836737 0.11492589] [0.53163263 0.99362845 0.11492589] [0.34731223 0.27232121 0.36264927] [0.72767879 0.07499101 0.36264927] [0.92500899 0.65268777 0.36264927] [0.01397889 0.60565455 0.69598261] [0.39434545 0.40832435 0.69598261] [0.59167565 0.98602111 0.69598261] [0.68064556 0.93898788 0.02931594] [0.06101212 0.74165768 0.02931594] [0.25834232 0.31935444 0.02931594] [0.65268777 0.72767879 0.63735073] [0.27232121 0.92500899 0.63735073] [0.07499101 0.34731223 0.63735073] [0.31935444 0.06101212 0.97068406] [0.93898788 0.25834232 0.97068406] [0.74165768 0.68064556 0.97068406] [0.98602111 0.39434545 0.30401739] [0.60565455 0.59167565 0.30401739] [0.40832435 0.01397889 0.30401739]] cellpar = Cell([[13.795259961424247, 2.1141228786917627e-12, -9.288283296353663e-18], [-6.8976299807139485, 11.947045578402674, -1.8260514722400205e-17], [2.651417280908485e-15, 8.50308441943167e-16, 19.822220935314956]]) forces = [[ 1.29953234e-09 8.37038315e-11 3.28087854e-09] [-7.22255812e-10 1.08357610e-09 3.28087854e-09] [-5.77276523e-10 -1.16727993e-09 3.28087854e-09] [ 1.29953234e-09 8.37038315e-11 3.28087854e-09] [-7.22255812e-10 1.08357610e-09 3.28087854e-09] [-5.77276523e-10 -1.16727993e-09 3.28087854e-09] [ 1.29953234e-09 8.37038315e-11 3.28087854e-09] [-7.22255812e-10 1.08357610e-09 3.28087854e-09] [-5.77276523e-10 -1.16727993e-09 3.28087854e-09] [-1.29953234e-09 -8.37038315e-11 -3.28087854e-09] [ 7.22255812e-10 -1.08357610e-09 -3.28087854e-09] [ 5.77276523e-10 1.16727993e-09 -3.28087854e-09] [-1.29953234e-09 -8.37038315e-11 -3.28087854e-09] [ 7.22255812e-10 -1.08357610e-09 -3.28087854e-09] [ 5.77276523e-10 1.16727993e-09 -3.28087854e-09] [-1.29953234e-09 -8.37038315e-11 -3.28087854e-09] [ 7.22255812e-10 -1.08357610e-09 -3.28087854e-09] [ 5.77276523e-10 1.16727993e-09 -3.28087854e-09] [ 1.46779681e-09 -4.85042898e-11 -1.82605542e-09] [-6.91892457e-10 1.29540147e-09 -1.82605542e-09] [-7.75904351e-10 -1.24689718e-09 -1.82605542e-09] [ 1.46779681e-09 -4.85042898e-11 -1.82605542e-09] [-6.91892457e-10 1.29540147e-09 -1.82605542e-09] [-7.75904351e-10 -1.24689718e-09 -1.82605542e-09] [ 1.46779681e-09 -4.85042898e-11 -1.82605542e-09] [-6.91892457e-10 1.29540147e-09 -1.82605542e-09] [-7.75904351e-10 -1.24689718e-09 -1.82605542e-09] [-1.46779681e-09 4.85042898e-11 1.82605542e-09] [ 6.91892457e-10 -1.29540147e-09 1.82605542e-09] [ 7.75904351e-10 1.24689718e-09 1.82605542e-09] [-1.46779681e-09 4.85042898e-11 1.82605542e-09] [ 6.91892457e-10 -1.29540147e-09 1.82605542e-09] [ 7.75904351e-10 1.24689718e-09 1.82605542e-09] [-1.46779681e-09 4.85042898e-11 1.82605542e-09] [ 6.91892457e-10 -1.29540147e-09 1.82605542e-09] [ 7.75904351e-10 1.24689718e-09 1.82605542e-09] [-2.46200026e-10 2.93129817e-09 -1.90072061e-09] [-2.41547866e-09 -1.67886456e-09 -1.90072061e-09] [ 2.66167869e-09 -1.25243361e-09 -1.90072061e-09] [-2.46200026e-10 2.93129817e-09 -1.90072061e-09] [-2.41547866e-09 -1.67886456e-09 -1.90072061e-09] [ 2.66167869e-09 -1.25243361e-09 -1.90072061e-09] [-2.46200026e-10 2.93129817e-09 -1.90072061e-09] [-2.41547866e-09 -1.67886456e-09 -1.90072061e-09] [ 2.66167869e-09 -1.25243361e-09 -1.90072061e-09] [ 2.46200026e-10 -2.93129817e-09 1.90072061e-09] [ 2.41547866e-09 1.67886456e-09 1.90072061e-09] [-2.66167869e-09 1.25243361e-09 1.90072061e-09] [ 2.46200026e-10 -2.93129817e-09 1.90072061e-09] [ 2.41547866e-09 1.67886456e-09 1.90072061e-09] [-2.66167869e-09 1.25243361e-09 1.90072061e-09] [ 2.46200026e-10 -2.93129817e-09 1.90072061e-09] [ 2.41547866e-09 1.67886456e-09 1.90072061e-09] [-2.66167869e-09 1.25243361e-09 1.90072061e-09] [ 6.92646004e-10 1.51756503e-10 2.15212144e-09] [-4.77747989e-10 5.23970783e-10 2.15212144e-09] [-2.14898015e-10 -6.75727287e-10 2.15212144e-09] [ 6.92646004e-10 1.51756503e-10 2.15212144e-09] [-4.77747989e-10 5.23970783e-10 2.15212144e-09] [-2.14898015e-10 -6.75727287e-10 2.15212144e-09] [ 6.92646004e-10 1.51756503e-10 2.15212144e-09] [-4.77747989e-10 5.23970783e-10 2.15212144e-09] [-2.14898015e-10 -6.75727287e-10 2.15212144e-09] [-6.92646004e-10 -1.51756503e-10 -2.15212144e-09] [ 4.77747989e-10 -5.23970783e-10 -2.15212144e-09] [ 2.14898015e-10 6.75727287e-10 -2.15212144e-09] [-6.92646004e-10 -1.51756503e-10 -2.15212144e-09] [ 4.77747989e-10 -5.23970783e-10 -2.15212144e-09] [ 2.14898015e-10 6.75727287e-10 -2.15212144e-09] [-6.92646004e-10 -1.51756503e-10 -2.15212144e-09] [ 4.77747989e-10 -5.23970783e-10 -2.15212144e-09] [ 2.14898015e-10 6.75727287e-10 -2.15212144e-09] [ 2.66553862e-09 -1.41979974e-10 -1.25960387e-09] [-1.20981105e-09 2.37941415e-09 -1.25960387e-09] [-1.45572758e-09 -2.23743418e-09 -1.25960387e-09] [ 2.66553862e-09 -1.41979974e-10 -1.25960387e-09] [-1.20981105e-09 2.37941415e-09 -1.25960387e-09] [-1.45572758e-09 -2.23743418e-09 -1.25960387e-09] [ 2.66553862e-09 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-2.82697165e-09] [-5.65021881e-09 -7.66412759e-10 2.82697165e-09] [ 3.48884232e-09 -4.51002665e-09 2.82697165e-09] [ 2.16137649e-09 5.27643941e-09 2.82697165e-09] [-5.65021881e-09 -7.66412759e-10 2.82697165e-09] [ 3.48884232e-09 -4.51002665e-09 2.82697165e-09] [ 2.16137649e-09 5.27643941e-09 2.82697165e-09] [-5.65021881e-09 -7.66412759e-10 2.82697165e-09] [ 3.48884232e-09 -4.51002665e-09 2.82697165e-09] [ 2.16137649e-09 5.27643941e-09 2.82697165e-09] [ 6.52401622e-10 -9.51765947e-10 4.10709544e-10] [ 4.98052677e-10 1.04087935e-09 4.10709544e-10] [-1.15045430e-09 -8.91134053e-11 4.10709544e-10] [ 6.52401622e-10 -9.51765947e-10 4.10709544e-10] [ 4.98052677e-10 1.04087935e-09 4.10709544e-10] [-1.15045430e-09 -8.91134053e-11 4.10709544e-10] [ 6.52401622e-10 -9.51765947e-10 4.10709544e-10] [ 4.98052677e-10 1.04087935e-09 4.10709544e-10] [-1.15045430e-09 -8.91134053e-11 4.10709544e-10] [-6.52401622e-10 9.51765947e-10 -4.10709544e-10] [-4.98052677e-10 -1.04087935e-09 -4.10709544e-10] [ 1.15045430e-09 8.91134053e-11 -4.10709544e-10] [-6.52401622e-10 9.51765947e-10 -4.10709544e-10] [-4.98052677e-10 -1.04087935e-09 -4.10709544e-10] [ 1.15045430e-09 8.91134053e-11 -4.10709544e-10] [-6.52401622e-10 9.51765947e-10 -4.10709544e-10] [-4.98052677e-10 -1.04087935e-09 -4.10709544e-10] [ 1.15045430e-09 8.91134053e-11 -4.10709544e-10] [ 1.39352182e-09 -1.96884417e-09 9.55375363e-10] [ 1.00830816e-09 2.19124738e-09 9.55375363e-10] [-2.40182998e-09 -2.22403215e-10 9.55375363e-10] [ 1.39352182e-09 -1.96884417e-09 9.55375363e-10] [ 1.00830816e-09 2.19124738e-09 9.55375363e-10] [-2.40182998e-09 -2.22403215e-10 9.55375363e-10] [ 1.39352182e-09 -1.96884417e-09 9.55375363e-10] [ 1.00830816e-09 2.19124738e-09 9.55375363e-10] [-2.40182998e-09 -2.22403215e-10 9.55375363e-10] [-1.39352182e-09 1.96884417e-09 -9.55375363e-10] [-1.00830816e-09 -2.19124738e-09 -9.55375363e-10] [ 2.40182998e-09 2.22403215e-10 -9.55375363e-10] [-1.39352182e-09 1.96884417e-09 -9.55375363e-10] [-1.00830816e-09 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5.22413297e-09] [-1.14451344e-09 -1.10746706e-09 5.22413297e-09] [ 1.53135133e-09 -4.37444186e-10 5.22413297e-09] [-2.50298373e-09 8.13141226e-10 -1.91949663e-09] [ 5.47290906e-10 -2.57421811e-09 -1.91949663e-09] [ 1.95569282e-09 1.76107688e-09 -1.91949663e-09] [-2.50298373e-09 8.13141226e-10 -1.91949663e-09] [ 5.47290906e-10 -2.57421811e-09 -1.91949663e-09] [ 1.95569282e-09 1.76107688e-09 -1.91949663e-09] [-2.50298373e-09 8.13141226e-10 -1.91949663e-09] [ 5.47290906e-10 -2.57421811e-09 -1.91949663e-09] [ 1.95569282e-09 1.76107688e-09 -1.91949663e-09] [ 2.50298373e-09 -8.13141226e-10 1.91949663e-09] [-5.47290906e-10 2.57421811e-09 1.91949663e-09] [-1.95569282e-09 -1.76107688e-09 1.91949663e-09] [ 2.50298373e-09 -8.13141226e-10 1.91949663e-09] [-5.47290906e-10 2.57421811e-09 1.91949663e-09] [-1.95569282e-09 -1.76107688e-09 1.91949663e-09] [ 2.50298373e-09 -8.13141226e-10 1.91949663e-09] [-5.47290906e-10 2.57421811e-09 1.91949663e-09] [-1.95569282e-09 -1.76107688e-09 1.91949663e-09] [-6.79962815e-09 3.42511073e-09 7.30767147e-10] [ 4.33581169e-10 -7.60120608e-09 7.30767147e-10] [ 6.36604698e-09 4.17609535e-09 7.30767147e-10] [-6.79962815e-09 3.42511073e-09 7.30767147e-10] [ 4.33581169e-10 -7.60120608e-09 7.30767147e-10] [ 6.36604698e-09 4.17609535e-09 7.30767147e-10] [-6.79962815e-09 3.42511073e-09 7.30767147e-10] [ 4.33581169e-10 -7.60120608e-09 7.30767147e-10] [ 6.36604698e-09 4.17609535e-09 7.30767147e-10] [ 6.79962815e-09 -3.42511073e-09 -7.30767147e-10] [-4.33581169e-10 7.60120608e-09 -7.30767147e-10] [-6.36604698e-09 -4.17609535e-09 -7.30767147e-10] [ 6.79962815e-09 -3.42511073e-09 -7.30767147e-10] [-4.33581169e-10 7.60120608e-09 -7.30767147e-10] [-6.36604698e-09 -4.17609535e-09 -7.30767147e-10] [ 6.79962815e-09 -3.42511073e-09 -7.30767147e-10] [-4.33581169e-10 7.60120608e-09 -7.30767147e-10] [-6.36604698e-09 -4.17609535e-09 -7.30767147e-10] [-2.87151884e-09 2.29775568e-09 1.38558065e-09] [-5.54155371e-10 -3.63568610e-09 1.38558065e-09] [ 3.42567421e-09 1.33793042e-09 1.38558065e-09] [-2.87151884e-09 2.29775568e-09 1.38558065e-09] [-5.54155371e-10 -3.63568610e-09 1.38558065e-09] [ 3.42567421e-09 1.33793042e-09 1.38558065e-09] [-2.87151884e-09 2.29775568e-09 1.38558065e-09] [-5.54155371e-10 -3.63568610e-09 1.38558065e-09] [ 3.42567421e-09 1.33793042e-09 1.38558065e-09] [ 2.87151884e-09 -2.29775568e-09 -1.38558065e-09] [ 5.54155371e-10 3.63568610e-09 -1.38558065e-09] [-3.42567421e-09 -1.33793042e-09 -1.38558065e-09] [ 2.87151884e-09 -2.29775568e-09 -1.38558065e-09] [ 5.54155371e-10 3.63568610e-09 -1.38558065e-09] [-3.42567421e-09 -1.33793042e-09 -1.38558065e-09] [ 2.87151884e-09 -2.29775568e-09 -1.38558065e-09] [ 5.54155371e-10 3.63568610e-09 -1.38558065e-09] [-3.42567421e-09 -1.33793042e-09 -1.38558065e-09]] stress = [-7.22325580e-12 -7.22325580e-12 1.55310192e-11 -1.90999029e-26 -5.75742132e-27 2.15714210e-27] energy per atom = -1.5168107509265567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0