element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP102_2_33i_18i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.2841', '0.62702192', '1.1173875', '105.9878', '71.8804', '107.542', '0.17220044', '0.99797909', '0.6315218', '0.49906618', '0.057820806', '0.79148375', '0.4431569', '0.55908412', '0.096876329', '0.28706358', '0.099593406', '0.79347286', '0.66086095', '0.5205473', '0.092108655', '0.61615401', '0.11751286', '0.95072032', '0.048537266', '0.89260745', '0.80780981', '0.034428219', '0.53647992', '0.32451296', '0.77466269', '0.61221045', '0.25275141', '0.36074722', '0.18406027', '0.98709913', '0.10665029', '0.58877744', '0.49728029', '0.22906554', '0.67435721', '0.66213053', '0.82938789', '0.70386903', '0.451062', '0.10115459', '0.88195818', '0.42752465', '0.61844209', '0.74488282', '0.45037763', '0.32322976', '0.83752577', '0.41943115', '0.27697215', '0.46512645', '0.29445693', '0.43727944', '0.25843728', '0.17057724', '0.55888016', '0.36037422', '0.33463779', '0.71429817', '0.21586935', '0.13033346', '0.10382682', '0.28366717', '0.92192118', '0.83936169', '0.31964737', '0.95859764', '0.77903822', '0.93652977', '0.83217015', '0.89035154', '0.015253959', '0.99732669', '0.15452949', '0.38612993', '0.12511729', '0.77234748', '0.2188899', '0.76091815', '0.95233167', '0.42543358', '0.12468759', '0.98755421', '0.1798846', '0.75542818', '0.94583998', '0.79801094', '0.61956211', '0.37769824', '0.54145232', '0.46764195', '0.70048894', '0.86188691', '0.65843738', '0.43941765', '0.94602582', '0.59047924', '0.50345889', '0.64538458', '0.28995063', '0.96188475', '0.66916242', '0.47142457', '0.086193608', '0.73330624', '0.65883752', '0.14229036', '0.13081888', '0.77390357', '0.20670685', '0.66225563', '0.36073197', '0.75215154', '0.93588341', '0.50734106', '0.69060799', '0.52973611', '0.39053737', '0.62945114', '0.0060182892', '0.80805718', '0.41540451', '0.40765231', '0.32814047', '0.47617149', '0.80790038', '0.44376107', '0.5344649', '0.33077563', '0.027462958', '0.41699113', '0.27345574', '0.84110824', '0.36138085', '0.86627021', '0.72686295', '0.2936567', '0.33668042', '0.13889648', '0.74815235', '0.066594897', '0.99186122', '0.80531936', '0.4728004', '0.10720037', '0.87255889', '0.99710768', '0.69355234', '0.080620574', '0.59720556', '0.17289919', '0.024237779', '0.19135325', '0.057562238'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.17220044 0.99797909 0.6315218 ] [0.49906618 0.05782081 0.79148375] [0.4431569 0.55908412 0.09687633] [0.28706358 0.09959341 0.79347286] [0.66086095 0.5205473 0.09210865] [0.61615401 0.11751286 0.95072032] [0.04853727 0.89260745 0.80780981] [0.03442822 0.53647992 0.32451296] [0.77466269 0.61221045 0.25275141] [0.36074722 0.18406027 0.98709913] [0.10665029 0.58877744 0.49728029] [0.22906554 0.67435721 0.66213053] [0.82938789 0.70386903 0.451062 ] [0.10115459 0.88195818 0.42752465] [0.61844209 0.74488282 0.45037763] [0.32322976 0.83752577 0.41943115] [0.27697215 0.46512645 0.29445693] [0.43727944 0.25843728 0.17057724] [0.55888016 0.36037422 0.33463779] [0.71429817 0.21586935 0.13033346] [0.10382682 0.28366717 0.92192118] [0.83936169 0.31964737 0.95859764] [0.77903822 0.93652977 0.83217015] [0.89035154 0.01525396 0.99732669] [0.15452949 0.38612993 0.12511729] [0.77234748 0.2188899 0.76091815] [0.95233167 0.42543358 0.12468759] [0.98755421 0.1798846 0.75542818] [0.94583998 0.79801094 0.61956211] [0.37769824 0.54145232 0.46764195] [0.70048894 0.86188691 0.65843738] [0.43941765 0.94602582 0.59047924] [0.50345889 0.64538458 0.28995063] [0.96188475 0.66916242 0.47142457] [0.08619361 0.73330624 0.65883752] [0.14229036 0.13081888 0.77390357] [0.20670685 0.66225563 0.36073197] [0.75215154 0.93588341 0.50734106] [0.69060799 0.52973611 0.39053737] [0.62945114 0.00601829 0.80805718] [0.41540451 0.40765231 0.32814047] [0.47617149 0.80790038 0.44376107] [0.5344649 0.33077563 0.02746296] [0.41699113 0.27345574 0.84110824] [0.36138085 0.86627021 0.72686295] [0.2936567 0.33668042 0.13889648] [0.74815235 0.0665949 0.99186122] [0.80531936 0.4728004 0.10720037] [0.87255889 0.99710768 0.69355234] [0.08062057 0.59720556 0.17289919] [0.02423778 0.19135325 0.05756224]] spacegroup = 2 cell = [[12.2841, 0, 0], [-2.3215405601967, 7.3442096366703, 0], [4.2688386249538, -2.6156030754322, 12.780510887906]] ========================================= Step Time Energy fmax BFGS: 0 22:13:04 -593.170095 3.630413 BFGS: 1 22:13:04 -597.861686 3.316287 BFGS: 2 22:13:04 -601.799633 3.052508 BFGS: 3 22:13:04 -605.043007 2.833232 BFGS: 4 22:13:04 -607.501616 2.776532 BFGS: 5 22:13:04 -609.292564 2.745897 BFGS: 6 22:13:04 -610.586803 2.715272 BFGS: 7 22:13:04 -611.543065 2.686562 BFGS: 8 22:13:04 -612.271998 2.660278 BFGS: 9 22:13:04 -612.853099 2.636587 BFGS: 10 22:13:04 -613.333083 2.615033 BFGS: 11 22:13:04 -613.737698 2.594086 BFGS: 12 22:13:05 -614.089109 2.572242 BFGS: 13 22:13:05 -614.403434 2.551961 BFGS: 14 22:13:05 -614.692789 2.534082 BFGS: 15 22:13:05 -614.964070 2.517060 BFGS: 16 22:13:06 -615.222933 2.497107 BFGS: 17 22:13:06 -615.472822 2.476295 BFGS: 18 22:13:07 -615.714943 2.454459 BFGS: 19 22:13:07 -615.949540 2.435652 BFGS: 20 22:13:07 -616.175161 2.421815 BFGS: 21 22:13:08 -616.394365 2.403153 BFGS: 22 22:13:08 -616.609697 2.382772 BFGS: 23 22:13:08 -616.822079 2.362046 BFGS: 24 22:13:09 -617.031513 2.340676 BFGS: 25 22:13:09 -617.238109 2.319442 BFGS: 26 22:13:10 -617.442017 2.297787 BFGS: 27 22:13:10 -617.643418 2.275475 BFGS: 28 22:13:10 -617.842422 2.252847 BFGS: 29 22:13:11 -618.039140 2.229950 BFGS: 30 22:13:11 -618.233718 2.206939 BFGS: 31 22:13:11 -618.426257 2.183737 BFGS: 32 22:13:11 -618.616841 2.160417 BFGS: 33 22:13:12 -618.805531 2.136981 BFGS: 34 22:13:12 -618.992408 2.113492 BFGS: 35 22:13:13 -619.177546 2.089929 BFGS: 36 22:13:13 -619.360993 2.066898 BFGS: 37 22:13:14 -619.542793 2.043977 BFGS: 38 22:13:14 -619.723035 2.021192 BFGS: 39 22:13:14 -619.901826 1.998648 BFGS: 40 22:13:15 -620.079306 1.976185 BFGS: 41 22:13:15 -620.255564 1.953702 BFGS: 42 22:13:15 -620.430699 1.931237 BFGS: 43 22:13:16 -620.604841 1.908808 BFGS: 44 22:13:16 -620.778187 1.886915 BFGS: 45 22:13:16 -620.950955 1.865728 BFGS: 46 22:13:17 -621.123466 1.844679 BFGS: 47 22:13:17 -621.295942 1.823512 BFGS: 48 22:13:18 -621.468739 1.802348 BFGS: 49 22:13:18 -621.642095 1.781342 BFGS: 50 22:13:19 -621.816059 1.760145 BFGS: 51 22:13:19 -621.989984 1.738487 BFGS: 52 22:13:20 -622.163728 1.716528 BFGS: 53 22:13:20 -622.337227 1.694731 BFGS: 54 22:13:20 -622.510466 1.672972 BFGS: 55 22:13:21 -622.683273 1.651201 BFGS: 56 22:13:21 -622.855509 1.629343 BFGS: 57 22:13:22 -623.027138 1.607535 BFGS: 58 22:13:22 -623.198358 1.585884 BFGS: 59 22:13:23 -623.369351 1.564183 BFGS: 60 22:13:23 -623.540235 1.542249 BFGS: 61 22:13:23 -623.711111 1.520291 BFGS: 62 22:13:24 -623.882071 1.498102 BFGS: 63 22:13:24 -624.053177 1.475827 BFGS: 64 22:13:24 -624.224501 1.453496 BFGS: 65 22:13:24 -624.395976 1.430939 BFGS: 66 22:13:25 -624.567278 1.408123 BFGS: 67 22:13:25 -624.738068 1.385169 BFGS: 68 22:13:26 -624.908203 1.362086 BFGS: 69 22:13:26 -625.077754 1.338967 BFGS: 70 22:13:27 -625.246905 1.315735 BFGS: 71 22:13:27 -625.415743 1.303476 BFGS: 72 22:13:27 -625.584481 1.314304 BFGS: 73 22:13:28 -625.753327 1.319632 BFGS: 74 22:13:28 -625.922413 1.319859 BFGS: 75 22:13:28 -626.091281 1.315888 BFGS: 76 22:13:29 -626.259300 1.360514 BFGS: 77 22:13:29 -626.426192 1.409039 BFGS: 78 22:13:30 -626.591697 1.444468 BFGS: 79 22:13:30 -626.755871 1.462644 BFGS: 80 22:13:31 -626.918100 1.465815 BFGS: 81 22:13:31 -627.078254 1.453807 BFGS: 82 22:13:31 -627.236059 1.429013 BFGS: 83 22:13:32 -627.391407 1.393099 BFGS: 84 22:13:32 -627.544204 1.347727 BFGS: 85 22:13:33 -627.694455 1.296815 BFGS: 86 22:13:33 -627.842147 1.236897 BFGS: 87 22:13:33 -627.987263 1.174206 BFGS: 88 22:13:34 -628.129958 1.110235 BFGS: 89 22:13:34 -628.270005 1.044095 BFGS: 90 22:13:35 -628.407356 0.979023 BFGS: 91 22:13:35 -628.542073 0.941431 BFGS: 92 22:13:36 -628.674255 0.958319 BFGS: 93 22:13:37 -628.803944 0.977873 BFGS: 94 22:13:37 -628.931121 0.999526 BFGS: 95 22:13:37 -629.055743 1.022356 BFGS: 96 22:13:38 -629.177744 1.046019 BFGS: 97 22:13:38 -629.297019 1.071293 BFGS: 98 22:13:39 -629.413475 1.097078 BFGS: 99 22:13:39 -629.526982 1.121921 BFGS: 100 22:13:39 -629.637422 1.145339 BFGS: 101 22:13:40 -629.744685 1.166607 BFGS: 102 22:13:40 -629.848652 1.185382 BFGS: 103 22:13:41 -629.949258 1.201379 BFGS: 104 22:13:41 -630.046370 1.214147 BFGS: 105 22:13:41 -630.139685 1.224409 BFGS: 106 22:13:42 -630.229327 1.233207 BFGS: 107 22:13:43 -630.315395 1.238444 BFGS: 108 22:13:43 -630.397749 1.239861 BFGS: 109 22:13:44 -630.476449 1.237658 BFGS: 110 22:13:45 -630.551703 1.231995 BFGS: 111 22:13:46 -630.623777 1.223534 BFGS: 112 22:13:46 -630.693066 1.212548 BFGS: 113 22:13:47 -630.759745 1.229977 BFGS: 114 22:13:48 -630.823067 1.254800 BFGS: 115 22:13:48 -630.883117 1.276758 BFGS: 116 22:13:49 -630.940173 1.292681 BFGS: 117 22:13:49 -630.994603 1.303454 BFGS: 118 22:13:50 -631.046878 1.310142 BFGS: 119 22:13:51 -631.097713 1.313646 BFGS: 120 22:13:51 -631.147817 1.315361 BFGS: 121 22:13:52 -631.197788 1.315606 BFGS: 122 22:13:52 -631.248196 1.314641 BFGS: 123 22:13:53 -631.299326 1.313997 BFGS: 124 22:13:53 -631.351077 1.312755 BFGS: 125 22:13:54 -631.403917 1.309700 BFGS: 126 22:13:54 -631.458032 1.305614 BFGS: 127 22:13:55 -631.512898 1.300867 BFGS: 128 22:13:56 -631.568163 1.294933 BFGS: 129 22:13:56 -631.623874 1.283331 BFGS: 130 22:13:57 -631.679430 1.267128 BFGS: 131 22:13:57 -631.734162 1.247312 BFGS: 132 22:13:58 -631.787626 1.221639 BFGS: 133 22:13:59 -631.839473 1.188624 BFGS: 134 22:14:00 -631.889351 1.147831 BFGS: 135 22:14:01 -631.937493 1.097801 BFGS: 136 22:14:02 -631.984713 1.028873 BFGS: 137 22:14:02 -632.032712 0.946649 BFGS: 138 22:14:03 -632.082906 0.954156 BFGS: 139 22:14:03 -632.134994 0.962264 BFGS: 140 22:14:04 -632.190225 0.967977 BFGS: 141 22:14:05 -632.248802 0.972417 BFGS: 142 22:14:05 -632.309661 0.974478 BFGS: 143 22:14:06 -632.372591 0.977077 BFGS: 144 22:14:06 -632.439251 1.014613 BFGS: 145 22:14:06 -632.509748 1.028155 BFGS: 146 22:14:07 -632.584336 1.020134 BFGS: 147 22:14:08 -632.663274 0.983994 BFGS: 148 22:14:08 -632.746249 0.919438 BFGS: 149 22:14:09 -632.832086 0.830350 BFGS: 150 22:14:09 -632.921120 0.722126 BFGS: 151 22:14:10 -633.013553 0.615782 BFGS: 152 22:14:11 -633.111099 0.612815 BFGS: 153 22:14:11 -633.212685 0.607793 BFGS: 154 22:14:12 -633.321862 0.598243 BFGS: 155 22:14:13 -633.424784 0.585131 BFGS: 156 22:14:14 -633.514974 0.571453 BFGS: 157 22:14:14 -633.599152 0.591931 BFGS: 158 22:14:15 -633.681420 0.602462 BFGS: 159 22:14:15 -633.764245 0.600253 BFGS: 160 22:14:16 -633.850574 0.581056 BFGS: 161 22:14:16 -633.948290 0.535399 BFGS: 162 22:14:17 -634.058143 0.485642 BFGS: 163 22:14:17 -634.146512 0.489019 BFGS: 164 22:14:18 -634.211370 0.494557 BFGS: 165 22:14:18 -634.260649 0.494906 BFGS: 166 22:14:19 -634.305040 0.492239 BFGS: 167 22:14:20 -634.347203 0.489301 BFGS: 168 22:14:21 -634.387998 0.485362 BFGS: 169 22:14:21 -634.426624 0.479978 BFGS: 170 22:14:22 -634.463427 0.474302 BFGS: 171 22:14:23 -634.498696 0.469032 BFGS: 172 22:14:23 -634.532075 0.463334 BFGS: 173 22:14:24 -634.564127 0.457523 BFGS: 174 22:14:25 -634.594848 0.451583 BFGS: 175 22:14:25 -634.624426 0.445875 BFGS: 176 22:14:27 -634.652863 0.440090 BFGS: 177 22:14:28 -634.680518 0.434348 BFGS: 178 22:14:28 -634.707512 0.428492 BFGS: 179 22:14:29 -634.733940 0.422911 BFGS: 180 22:14:30 -634.759889 0.417615 BFGS: 181 22:14:31 -634.785412 0.412197 BFGS: 182 22:14:31 -634.810636 0.406760 BFGS: 183 22:14:32 -634.835597 0.401131 BFGS: 184 22:14:32 -634.860372 0.395421 BFGS: 185 22:14:33 -634.884945 0.389658 BFGS: 186 22:14:34 -634.909389 0.383737 BFGS: 187 22:14:35 -634.933718 0.378506 BFGS: 188 22:14:36 -634.957512 0.378532 BFGS: 189 22:14:36 -634.981130 0.381967 BFGS: 190 22:14:37 -635.004624 0.385261 BFGS: 191 22:14:37 -635.028035 0.384252 BFGS: 192 22:14:38 -635.051095 0.383249 BFGS: 193 22:14:38 -635.073828 0.383367 BFGS: 194 22:14:39 -635.096366 0.383502 BFGS: 195 22:14:39 -635.118721 0.383761 BFGS: 196 22:14:40 -635.140840 0.383987 BFGS: 197 22:14:40 -635.162835 0.383723 BFGS: 198 22:14:41 -635.184689 0.383192 BFGS: 199 22:14:41 -635.206406 0.376269 BFGS: 200 22:14:41 -635.227633 0.372738 BFGS: 201 22:14:42 -635.248711 0.368560 BFGS: 202 22:14:42 -635.269506 0.365403 BFGS: 203 22:14:42 -635.290104 0.361914 BFGS: 204 22:14:43 -635.310406 0.359797 BFGS: 205 22:14:43 -635.330516 0.357562 BFGS: 206 22:14:44 -635.350369 0.355678 BFGS: 207 22:14:44 -635.370122 0.354472 BFGS: 208 22:14:45 -635.389788 0.352887 BFGS: 209 22:14:45 -635.409339 0.350940 BFGS: 210 22:14:46 -635.428729 0.349050 BFGS: 211 22:14:46 -635.447983 0.347438 BFGS: 212 22:14:47 -635.467122 0.346049 BFGS: 213 22:14:47 -635.486136 0.344635 BFGS: 214 22:14:48 -635.504992 0.343517 BFGS: 215 22:14:48 -635.523673 0.342474 BFGS: 216 22:14:49 -635.542232 0.341041 BFGS: 217 22:14:49 -635.560672 0.339593 BFGS: 218 22:14:49 -635.579000 0.338242 BFGS: 219 22:14:50 -635.597223 0.336973 BFGS: 220 22:14:50 -635.615321 0.335875 BFGS: 221 22:14:51 -635.633269 0.335293 BFGS: 222 22:14:51 -635.651147 0.334044 BFGS: 223 22:14:52 -635.668893 0.333368 BFGS: 224 22:14:52 -635.686542 0.332244 BFGS: 225 22:14:52 -635.704105 0.330655 BFGS: 226 22:14:53 -635.721627 0.328679 BFGS: 227 22:14:53 -635.739158 0.326443 BFGS: 228 22:14:53 -635.756641 0.324232 BFGS: 229 22:14:54 -635.774092 0.321369 BFGS: 230 22:14:54 -635.791494 0.318553 BFGS: 231 22:14:55 -635.808914 0.314941 BFGS: 232 22:14:55 -635.826271 0.313828 BFGS: 233 22:14:55 -635.843671 0.311866 BFGS: 234 22:14:56 -635.861069 0.310761 BFGS: 235 22:14:56 -635.878563 0.309124 BFGS: 236 22:14:57 -635.896118 0.307933 BFGS: 237 22:14:57 -635.913699 0.306372 BFGS: 238 22:14:58 -635.931307 0.304056 BFGS: 239 22:14:58 -635.948953 0.301963 BFGS: 240 22:14:59 -635.966640 0.299927 BFGS: 241 22:14:59 -635.984367 0.297643 BFGS: 242 22:15:00 -636.002139 0.300761 BFGS: 243 22:15:00 -636.019897 0.309467 BFGS: 244 22:15:00 -636.037719 0.318368 BFGS: 245 22:15:01 -636.055433 0.327057 BFGS: 246 22:15:02 -636.073247 0.335971 BFGS: 247 22:15:02 -636.091015 0.344780 BFGS: 248 22:15:02 -636.108901 0.353776 BFGS: 249 22:15:02 -636.126751 0.362627 BFGS: 250 22:15:03 -636.144693 0.371642 BFGS: 251 22:15:03 -636.162510 0.380649 BFGS: 252 22:15:03 -636.180460 0.390032 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22:18:11 -694.662257 4.301576 BFGS: 678 22:18:11 -694.869326 4.228385 BFGS: 679 22:18:12 -695.091712 4.164508 BFGS: 680 22:18:12 -695.277007 4.124670 BFGS: 681 22:18:13 -695.484276 4.312781 BFGS: 682 22:18:13 -695.699144 4.057310 BFGS: 683 22:18:13 -695.875684 15.487019 BFGS: 684 22:18:14 -696.031034 39.966655 BFGS: 685 22:18:14 -696.243929 15.841158 BFGS: 686 22:18:15 -696.403322 19.214318 BFGS: 687 22:18:15 -696.583615 19.229506 BFGS: 688 22:18:16 -696.773033 19.589851 BFGS: 689 22:18:16 -696.959928 20.136983 BFGS: 690 22:18:17 -697.160289 17.190834 BFGS: 691 22:18:17 -697.354058 13.426982 BFGS: 692 22:18:18 -697.552190 10.931286 BFGS: 693 22:18:18 -697.776278 7.325974 BFGS: 694 22:18:19 -698.006449 5.160041 BFGS: 695 22:18:19 -698.256143 4.803933 BFGS: 696 22:18:20 -698.511352 4.844633 BFGS: 697 22:18:21 -698.783645 4.861788 BFGS: 698 22:18:22 -699.053164 4.897482 BFGS: 699 22:18:23 -699.333025 4.884401 BFGS: 700 22:18:24 -699.599151 4.817080 BFGS: 701 22:18:24 -699.864562 4.667895 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23:40:19 -2596.743609 3495062.669678 BFGS: 6625 23:40:21 -2596.705259 1111588.615719 BFGS: 6626 23:40:22 -2596.479786 1721573.336463 BFGS: 6627 23:40:24 -2596.551485 2397380.016093 BFGS: 6628 23:40:25 -2596.593830 1543197.940500 BFGS: 6629 23:40:26 -2596.556718 1743381.056645 BFGS: 6630 23:40:28 -2596.636544 923124.073808 BFGS: 6631 23:40:29 -2596.691146 1677114.000257 BFGS: 6632 23:40:30 -2596.578051 970927.845645 BFGS: 6633 23:40:31 -2596.583880 4599066.318357 BFGS: 6634 23:40:32 -2596.521645 1628346.698464 BFGS: 6635 23:40:32 -2596.611455 2695725.794028 BFGS: 6636 23:40:33 -2596.594538 1822307.308702 BFGS: 6637 23:40:33 -2595.687286 20348475.372636 BFGS: 6638 23:40:34 -2596.291322 20523132.901250 BFGS: 6639 23:40:35 -2596.410749 9262470.672605 BFGS: 6640 23:40:35 -2596.411440 11151628.514823 BFGS: 6641 23:40:36 -2596.633760 5721418.048471 BFGS: 6642 23:40:37 -2596.673820 5275789.423521 BFGS: 6643 23:40:38 -2596.618282 4143329.724119 BFGS: 6644 23:40:38 -2596.623118 4360806.820331 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6728 23:41:32 -2596.694739 1505388.649850 BFGS: 6729 23:41:33 -2596.592566 2665641.643834 BFGS: 6730 23:41:34 -2596.569259 2842327.320677 BFGS: 6731 23:41:34 -2596.642628 1823634.648290 BFGS: 6732 23:41:36 -2596.614350 2969032.415123 BFGS: 6733 23:41:36 -2596.676166 2521211.610803 BFGS: 6734 23:41:37 -2596.639193 3522398.965623 BFGS: 6735 23:41:37 -2596.653130 2716945.133876 BFGS: 6736 23:41:38 -2596.613650 2471460.990609 BFGS: 6737 23:41:38 -2596.312193 5252332.338083 BFGS: 6738 23:41:39 -2596.438628 3304274.029767 BFGS: 6739 23:41:39 -2596.547413 1053931.399879 BFGS: 6740 23:41:40 -2596.456610 2303459.664533 BFGS: 6741 23:41:40 -2596.443391 3565379.550375 BFGS: 6742 23:41:41 -2596.602713 866531.033960 BFGS: 6743 23:41:41 -2596.469715 2121129.636333 BFGS: 6744 23:41:42 -2596.273729 5898501.296392 BFGS: 6745 23:41:43 -2595.540704 3964620.087518 BFGS: 6746 23:41:44 -2596.291956 5308929.353407 BFGS: 6747 23:41:45 -2596.469657 2566186.839385 BFGS: 6748 23:41:46 -2596.697869 4429318.539468 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6832 23:42:45 -2596.643608 1203691.099754 BFGS: 6833 23:42:46 -2596.689946 916017.175660 BFGS: 6834 23:42:46 -2596.675629 886702.652409 BFGS: 6835 23:42:46 -2596.586573 3919474.524597 BFGS: 6836 23:42:47 -2596.686980 1324893.613213 BFGS: 6837 23:42:48 -2596.401505 2386786.618552 BFGS: 6838 23:42:49 -2596.387320 2553462.460805 BFGS: 6839 23:42:49 -2596.142863 1923518.976020 BFGS: 6840 23:42:50 -2596.291669 3214088.446587 BFGS: 6841 23:42:50 -2596.340033 3355601.591163 BFGS: 6842 23:42:51 -2596.565906 2381146.595916 BFGS: 6843 23:42:51 -2596.589666 1485041.285363 BFGS: 6844 23:42:52 -2596.608623 2130183.978237 BFGS: 6845 23:42:52 -2596.669671 959138.836750 BFGS: 6846 23:42:53 -2596.676337 4250556.719082 BFGS: 6847 23:42:53 -2596.269542 2773415.984743 BFGS: 6848 23:42:54 -2596.596276 1114361.200138 BFGS: 6849 23:42:55 -2596.593501 1073741.963873 BFGS: 6850 23:42:55 -2596.689895 1250192.854184 BFGS: 6851 23:42:56 -2596.733156 3564028.395116 BFGS: 6852 23:42:56 -2596.733958 1977113.180525 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-2596.646136 1197892.437841 BFGS: 7061 23:45:28 -2596.735396 917157.844410 BFGS: 7062 23:45:28 -2596.676064 4267087.168091 BFGS: 7063 23:45:29 -2596.674466 7218515.286544 BFGS: 7064 23:45:30 -2596.733877 4147334.445876 BFGS: 7065 23:45:30 -2596.562050 1413696.558870 BFGS: 7066 23:45:31 -2596.630334 963965.088689 BFGS: 7067 23:45:31 -2596.642801 1849759.537667 BFGS: 7068 23:45:32 -2596.689179 1604261.392909 BFGS: 7069 23:45:32 -2596.637570 1120923.534862 BFGS: 7070 23:45:33 -2596.600534 2014826.354873 BFGS: 7071 23:45:34 -2596.609055 2384537.654121 BFGS: 7072 23:45:34 -2596.674525 4495235.619139 BFGS: 7073 23:45:35 -2596.568063 3130689.967948 BFGS: 7074 23:45:36 -2596.632181 1401907.957279 BFGS: 7075 23:45:36 -2596.741075 5404457.232042 BFGS: 7076 23:45:37 -2596.690111 2225897.349361 BFGS: 7077 23:45:38 -2596.740239 3733345.473764 BFGS: 7078 23:45:38 -2596.719338 3464531.860398 BFGS: 7079 23:45:39 -2596.540593 5825351.879693 BFGS: 7080 23:45:40 -2596.542102 4950546.121958 BFGS: 7081 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10381460.931112 BFGS: 9779 00:08:27 -2596.735762 14648021.126559 BFGS: 9780 00:08:28 -2596.844967 10090591.908196 BFGS: 9781 00:08:28 -2596.841581 11175284.276378 BFGS: 9782 00:08:28 -2596.747740 21783228.551696 BFGS: 9783 00:08:28 -2596.945730 5658853.520300 BFGS: 9784 00:08:29 -2596.401482 22697654.042001 BFGS: 9785 00:08:29 -2596.349774 15288238.250037 BFGS: 9786 00:08:29 -2596.585907 13409379.884226 BFGS: 9787 00:08:29 -2596.838405 6485036.060495 BFGS: 9788 00:08:29 -2596.858324 10593951.860829 BFGS: 9789 00:08:30 -2596.198418 17180344.634570 BFGS: 9790 00:08:30 -2596.809537 10928980.293180 BFGS: 9791 00:08:30 -2596.854577 12926133.966057 BFGS: 9792 00:08:30 -2596.805161 14321490.218016 BFGS: 9793 00:08:30 -2596.974565 13042379.894890 BFGS: 9794 00:08:31 -2596.955459 13610747.799129 BFGS: 9795 00:08:31 -2597.014915 7731352.705666 BFGS: 9796 00:08:31 -2597.031197 6666994.236351 BFGS: 9797 00:08:31 -2597.017275 6950415.974415 BFGS: 9798 00:08:32 -2596.996981 8971303.023769 BFGS: 9799 00:08:32 -2596.821128 8572963.250515 BFGS: 9800 00:08:32 -2596.098772 14192790.454799 BFGS: 9801 00:08:32 -2596.160341 10737798.561839 BFGS: 9802 00:08:32 -2596.464670 8074400.517902 BFGS: 9803 00:08:33 -2596.395531 14039768.283425 BFGS: 9804 00:08:33 -2596.107349 6004218.794407 BFGS: 9805 00:08:33 -2596.313402 3359109.708313 BFGS: 9806 00:08:33 -2596.285714 13789548.730527 BFGS: 9807 00:08:33 -2595.920256 21717052.236409 BFGS: 9808 00:08:33 -2596.541279 39085822.091151 BFGS: 9809 00:08:34 -2596.568110 37156153.346835 BFGS: 9810 00:08:34 -2596.991407 4100578.779897 BFGS: 9811 00:08:34 -2597.017565 3741200.853292 BFGS: 9812 00:08:34 -2596.929887 6953291.897832 BFGS: 9813 00:08:34 -2596.803443 18728565.075688 BFGS: 9814 00:08:34 -2596.488198 14731954.638636 BFGS: 9815 00:08:34 -2596.624069 22665564.406368 BFGS: 9816 00:08:34 -2596.924802 24423939.007831 BFGS: 9817 00:08:35 -2596.957149 12096785.432757 BFGS: 9818 00:08:35 -2597.003727 8778469.803126 BFGS: 9819 00:08:35 -2596.517040 18560851.908911 BFGS: 9820 00:08:35 -2596.533401 19619265.845035 BFGS: 9821 00:08:35 -2596.732372 14013375.325552 BFGS: 9822 00:08:36 -2596.787869 9421577.790279 BFGS: 9823 00:08:36 -2596.723088 7382072.687150 BFGS: 9824 00:08:36 -2596.783778 8358793.920753 BFGS: 9825 00:08:36 -2596.860481 11191203.294445 BFGS: 9826 00:08:36 -2596.890284 8284333.430703 BFGS: 9827 00:08:36 -2596.483098 10479835.487496 BFGS: 9828 00:08:36 -2596.472418 12859719.547182 BFGS: 9829 00:08:36 -2596.805500 5558119.588788 BFGS: 9830 00:08:36 -2596.125801 10579735.225653 BFGS: 9831 00:08:36 -2596.343676 13305076.423311 BFGS: 9832 00:08:37 -2596.467024 20818535.959932 BFGS: 9833 00:08:37 -2596.628779 15485007.450186 BFGS: 9834 00:08:37 -2596.650647 17412616.747367 BFGS: 9835 00:08:37 -2596.873892 10782906.630189 BFGS: 9836 00:08:37 -2596.845516 6517444.703363 BFGS: 9837 00:08:37 -2597.143596 5378462.912057 BFGS: 9838 00:08:37 -2596.958236 8650025.531631 BFGS: 9839 00:08:37 -2596.969663 3121575.481533 BFGS: 9840 00:08:37 -2596.852576 12127606.693551 BFGS: 9841 00:08:37 -2596.057675 8962898.659286 BFGS: 9842 00:08:37 -2596.158519 11417607.241299 BFGS: 9843 00:08:38 -2596.090269 18772353.408020 BFGS: 9844 00:08:38 -2596.262425 28428335.733412 BFGS: 9845 00:08:38 -2596.803168 5710374.977517 BFGS: 9846 00:08:38 -2596.569034 9906262.648750 BFGS: 9847 00:08:38 -2596.550472 16412861.236137 BFGS: 9848 00:08:38 -2596.031458 15342195.779474 BFGS: 9849 00:08:38 -2596.610992 10402371.606256 BFGS: 9850 00:08:38 -2596.130214 37802432.369970 BFGS: 9851 00:08:38 -2596.635411 30045369.069988 BFGS: 9852 00:08:38 -2596.913337 16407374.531490 BFGS: 9853 00:08:38 -2597.019453 7664185.537237 BFGS: 9854 00:08:39 -2596.992340 13658826.616592 BFGS: 9855 00:08:39 -2596.957380 4505901.191590 BFGS: 9856 00:08:39 -2596.981648 10186877.325043 BFGS: 9857 00:08:39 -2596.907527 7293225.947142 BFGS: 9858 00:08:39 -2596.797848 12092311.106951 BFGS: 9859 00:08:39 -2596.838633 7545962.791816 BFGS: 9860 00:08:39 -2596.821771 8489243.691972 BFGS: 9861 00:08:39 -2596.934625 11603724.400575 BFGS: 9862 00:08:39 -2596.860358 8644137.880196 BFGS: 9863 00:08:39 -2596.976760 6587695.896367 BFGS: 9864 00:08:40 -2596.972625 7631881.751265 BFGS: 9865 00:08:40 -2597.045784 12381071.563653 BFGS: 9866 00:08:40 -2596.774189 8703184.835687 BFGS: 9867 00:08:40 -2596.802330 11195219.946742 BFGS: 9868 00:08:40 -2597.012052 7276701.642048 BFGS: 9869 00:08:40 -2596.906022 16588567.438586 BFGS: 9870 00:08:40 -2596.908871 14091509.693060 BFGS: 9871 00:08:40 -2597.019070 4725674.529873 BFGS: 9872 00:08:40 -2597.017860 4825801.278643 BFGS: 9873 00:08:40 -2597.109986 6214497.867511 BFGS: 9874 00:08:40 -2596.585857 9276370.412712 BFGS: 9875 00:08:41 -2596.678150 6052024.580873 BFGS: 9876 00:08:41 -2596.731658 8094830.936558 BFGS: 9877 00:08:41 -2596.885269 12693780.262097 BFGS: 9878 00:08:41 -2596.681890 29208571.194214 BFGS: 9879 00:08:41 -2596.410822 21573495.725634 BFGS: 9880 00:08:41 -2596.291571 21920211.243629 BFGS: 9881 00:08:41 -2596.727704 18859291.457976 BFGS: 9882 00:08:41 -2596.757175 15737229.369617 BFGS: 9883 00:08:41 -2596.811399 16040717.235264 BFGS: 9884 00:08:41 -2596.614881 7897822.958722 BFGS: 9885 00:08:41 -2596.930827 4431875.171510 BFGS: 9886 00:08:42 -2597.065818 4278277.055491 BFGS: 9887 00:08:42 -2596.965891 9155412.794985 BFGS: 9888 00:08:42 -2596.848888 13106319.175224 BFGS: 9889 00:08:42 -2596.827776 5653419.516265 BFGS: 9890 00:08:42 -2596.831015 6073633.519746 BFGS: 9891 00:08:42 -2596.775224 6460256.265708 BFGS: 9892 00:08:42 -2596.864715 9706934.156068 BFGS: 9893 00:08:42 -2596.818020 11314569.478370 BFGS: 9894 00:08:42 -2596.832351 10398429.660888 BFGS: 9895 00:08:42 -2596.999498 7226253.110223 BFGS: 9896 00:08:42 -2596.808418 8906182.101688 BFGS: 9897 00:08:42 -2596.884364 7674612.939693 BFGS: 9898 00:08:43 -2596.866726 9994258.010511 BFGS: 9899 00:08:43 -2596.928116 14937175.744975 BFGS: 9900 00:08:43 -2596.955053 9815066.728112 BFGS: 9901 00:08:43 -2596.754162 23931925.975609 BFGS: 9902 00:08:43 -2596.492509 16600719.175309 BFGS: 9903 00:08:43 -2596.708900 4026915.251601 BFGS: 9904 00:08:43 -2596.310513 10948165.632930 BFGS: 9905 00:08:43 -2596.432083 20353558.999709 BFGS: 9906 00:08:43 -2597.043970 11803633.258354 BFGS: 9907 00:08:43 -2596.980509 10694146.343484 BFGS: 9908 00:08:43 -2597.077957 12003595.717674 BFGS: 9909 00:08:44 -2597.023634 3327416.321964 BFGS: 9910 00:08:44 -2596.703970 12742244.191020 BFGS: 9911 00:08:44 -2596.892993 12792503.444328 BFGS: 9912 00:08:44 -2596.797922 18548213.958809 BFGS: 9913 00:08:44 -2596.693882 5520736.851816 BFGS: 9914 00:08:44 -2596.501728 31200749.062709 BFGS: 9915 00:08:44 -2596.737452 10600928.384344 BFGS: 9916 00:08:44 -2596.782622 10275031.046321 BFGS: 9917 00:08:44 -2596.906194 12666141.435663 BFGS: 9918 00:08:44 -2597.089604 9069486.277547 BFGS: 9919 00:08:45 -2596.971688 7440079.339023 BFGS: 9920 00:08:45 -2597.021540 6108715.927252 BFGS: 9921 00:08:45 -2596.323482 17448626.757467 BFGS: 9922 00:08:45 -2596.524461 12173604.482780 BFGS: 9923 00:08:45 -2596.956335 5461129.421530 BFGS: 9924 00:08:45 -2597.005692 9294264.936239 BFGS: 9925 00:08:45 -2596.828008 9313512.303857 BFGS: 9926 00:08:45 -2596.781193 12418315.638224 BFGS: 9927 00:08:45 -2596.768835 13227514.902022 BFGS: 9928 00:08:46 -2596.926147 12407626.210501 BFGS: 9929 00:08:46 -2596.734001 14800109.415828 BFGS: 9930 00:08:46 -2596.754644 16558261.432708 BFGS: 9931 00:08:46 -2596.722711 15319093.211684 BFGS: 9932 00:08:46 -2596.843367 14771389.105739 BFGS: 9933 00:08:46 -2596.796233 17695017.668797 BFGS: 9934 00:08:46 -2596.919608 10666253.145501 BFGS: 9935 00:08:46 -2596.485733 14275539.264843 BFGS: 9936 00:08:46 -2596.671196 23544023.276473 BFGS: 9937 00:08:46 -2596.849167 13831717.151167 BFGS: 9938 00:08:47 -2596.709905 12411139.655838 BFGS: 9939 00:08:47 -2596.843781 8350477.749743 BFGS: 9940 00:08:47 -2596.892447 23724482.694235 BFGS: 9941 00:08:47 -2596.832191 7734988.948098 BFGS: 9942 00:08:47 -2596.811782 18416695.552078 BFGS: 9943 00:08:47 -2596.757708 9474915.164723 BFGS: 9944 00:08:47 -2596.851430 6317968.059047 BFGS: 9945 00:08:47 -2596.900868 14919430.627693 BFGS: 9946 00:08:47 -2596.179214 10967784.258677 BFGS: 9947 00:08:47 -2596.235470 5932182.047574 BFGS: 9948 00:08:48 -2596.287131 12544901.887007 BFGS: 9949 00:08:48 -2596.574804 6501968.643643 BFGS: 9950 00:08:48 -2596.684462 6437285.985555 BFGS: 9951 00:08:48 -2596.645129 4106818.116382 BFGS: 9952 00:08:48 -2596.737932 10398817.833040 BFGS: 9953 00:08:48 -2596.833502 10440128.699190 BFGS: 9954 00:08:48 -2596.979010 9116798.254656 BFGS: 9955 00:08:48 -2596.952697 3562089.023508 BFGS: 9956 00:08:48 -2596.654828 13079982.898765 BFGS: 9957 00:08:49 -2596.566875 17635348.932409 BFGS: 9958 00:08:49 -2596.803727 8231236.997406 BFGS: 9959 00:08:49 -2596.855379 15717677.954261 BFGS: 9960 00:08:49 -2596.826327 10763347.098086 BFGS: 9961 00:08:49 -2596.810320 5778207.840891 BFGS: 9962 00:08:49 -2596.855254 7684233.830832 BFGS: 9963 00:08:49 -2596.528941 22397358.000881 BFGS: 9964 00:08:50 -2596.959502 12431988.812389 BFGS: 9965 00:08:50 -2596.945058 15230947.249319 BFGS: 9966 00:08:50 -2596.885686 14533983.384028 BFGS: 9967 00:08:50 -2596.942994 11723682.191082 BFGS: 9968 00:08:51 -2596.369893 8300681.944925 BFGS: 9969 00:08:51 -2596.654453 8147962.557299 BFGS: 9970 00:08:51 -2596.741183 15283107.286199 BFGS: 9971 00:08:51 -2596.915320 7022725.536204 BFGS: 9972 00:08:51 -2596.851482 7652901.245742 BFGS: 9973 00:08:52 -2596.568578 5668401.855969 BFGS: 9974 00:08:52 -2596.790977 11106359.312372 BFGS: 9975 00:08:52 -2596.899545 12807603.216573 BFGS: 9976 00:08:52 -2596.843343 11297039.573260 BFGS: 9977 00:08:53 -2596.731321 4643502.894930 BFGS: 9978 00:08:53 -2596.714566 11896624.828204 BFGS: 9979 00:08:53 -2596.899341 10098134.455836 BFGS: 9980 00:08:53 -2596.783791 4823801.658825 BFGS: 9981 00:08:53 -2596.882759 10639469.221663 BFGS: 9982 00:08:53 -2596.781991 7359050.941612 BFGS: 9983 00:08:54 -2596.431118 4891511.015130 BFGS: 9984 00:08:54 -2596.508664 2726539.071413 BFGS: 9985 00:08:54 -2597.006711 8319901.261629 BFGS: 9986 00:08:54 -2596.953982 1193258.327085 BFGS: 9987 00:08:54 -2596.817419 9118825.510431 BFGS: 9988 00:08:55 -2596.992026 9427920.894561 BFGS: 9989 00:08:55 -2597.000831 5215696.250515 BFGS: 9990 00:08:55 -2596.967732 2859721.279649 BFGS: 9991 00:08:55 -2596.750982 6511444.697698 BFGS: 9992 00:08:56 -2595.994865 10994654.720434 BFGS: 9993 00:08:56 -2595.604100 5630017.961379 BFGS: 9994 00:08:56 -2595.536471 21363668.617970 BFGS: 9995 00:08:56 -2595.751181 16189814.262444 BFGS: 9996 00:08:56 -2596.577843 3828456.759015 BFGS: 9997 00:08:56 -2596.852101 2973566.362166 BFGS: 9998 00:08:57 -2596.884356 5035966.804821 BFGS: 9999 00:08:57 -2596.702710 29383631.538506 BFGS: 10000 00:08:57 -2596.814678 4249721.689145 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4004160.929186784 eV/Angstrom Maximum stress component: 0.5625037840208208 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.42209136 0.039968 0.62897539] [0.57790864 0.960032 0.37102461] [0.42083241 0.0866489 0.87737455] [0.57916759 0.9133511 0.12262545] [0.48424176 0.7126875 0.12269973] [0.51575824 0.2873125 0.87730027] [0.43018864 0.38506731 0.80613949] [0.56981136 0.61493269 0.19386051] [0.83363136 0.76198974 0.0428735 ] [0.16636864 0.23801026 0.9571265 ] [0.3625893 0.16812385 0.20126846] [0.6374107 0.83187615 0.79873154] [0.03187783 0.80791363 0.8146376 ] [0.96812217 0.19208637 0.1853624 ] [0.01961081 0.4339337 0.33349496] [0.98038919 0.5660663 0.66650504] [0.67552137 0.43398314 0.24108289] [0.32447863 0.56601686 0.75891711] [0.27560401 0.03155104 0.08710676] [0.72439599 0.96844896 0.91289324] [0.02919509 0.63083856 0.48662544] [0.97080491 0.36916144 0.51337456] [0.12362826 0.62325166 0.66093394] [0.87637174 0.37674834 0.33906606] [0.72275618 0.68047461 0.34996583] [0.27724382 0.31952539 0.65003417] [0.09270944 0.87355197 0.40802894] [0.90729056 0.12644803 0.59197106] [0.45424216 0.82772479 0.52279129] [0.54575784 0.17227521 0.47720871] [0.35593375 0.80660036 0.34092853] [0.64406625 0.19339964 0.65907147] [0.24835476 0.30435556 0.15712596] [0.75164524 0.69564444 0.84287404] [0.19831577 0.12745332 0.41053424] [0.80168423 0.87254668 0.58946576] [0.52000047 0.48215697 0.31853042] [0.47999953 0.51784303 0.68146958] [0.70684333 0.19500433 0.08757594] [0.29315667 0.80499567 0.91242406] [0.1051428 0.06655253 0.82546879] [0.8948572 0.93344747 0.17453121] [0.70806478 0.36295865 0.03815476] [0.29193522 0.63704135 0.96184524] [0.73140394 0.11132522 0.80953505] [0.26859606 0.88867478 0.19046495] [0.86496392 0.05117906 0.06429988] [0.13503608 0.94882094 0.93570012] [0.38428983 0.5149171 0.01153402] [0.61571017 0.4850829 0.98846598] [0.04505451 0.30653002 0.67386723] [0.95494549 0.69346998 0.32613277] [0.00832418 0.46012324 0.13273659] [0.99167582 0.53987676 0.86726341] [0.95263374 0.20577549 0.83913283] [0.04736626 0.79422451 0.16086717] [0.00492578 0.7724975 0.58324841] [0.99507422 0.2275025 0.41675159] [0.26542672 0.62678935 0.46437372] [0.73457328 0.37321065 0.53562628] [0.49018327 0.90087663 0.69237919] [0.50981673 0.09912337 0.30762081] [0.61976091 0.71572627 0.53658026] [0.38023909 0.28427373 0.46341974] [0.26805932 0.39148948 0.31040389] [0.73194068 0.60851052 0.68959611] [0.10299603 0.94601986 0.61561586] [0.89700397 0.05398014 0.38438414] [0.10293185 0.94611187 0.61567476] [0.89706815 0.05388813 0.38432524] [0.10293057 0.94610743 0.61567554] [0.89706943 0.05389257 0.38432446] [0.10299632 0.94601994 0.61561574] [0.89700368 0.05398006 0.38438426] [0.89706718 0.05388383 0.38432576] [0.10293282 0.94611617 0.61567424] [0.28941373 0.56212818 0.03812491] [0.71058627 0.43787182 0.96187509] [0.10293286 0.94611611 0.6156742 ] [0.89706714 0.05388389 0.3843258 ] [0.89706943 0.05389257 0.38432446] [0.10293057 0.94610743 0.61567554] [0.89706815 0.05388813 0.38432523] [0.10293185 0.94611187 0.61567477] [0.89706834 0.05388787 0.38432507] [0.10293166 0.94611213 0.61567493] [0.29587355 0.91413926 0.87301777] [0.70412645 0.08586074 0.12698223] [0.29711218 0.91455306 0.87207438] [0.70288782 0.08544694 0.12792562] [0.89706834 0.05388787 0.38432507] [0.10293166 0.94611213 0.61567493] [0.70040423 0.08464015 0.12988159] [0.29959577 0.91535985 0.87011841] [0.32545558 0.71786378 0.8999047 ] [0.67454442 0.28213622 0.1000953 ] [0.10293441 0.94612228 0.61567328] [0.89706559 0.05387772 0.38432672] [0.28934012 0.56207183 0.03812046] [0.71065988 0.43792817 0.96187954] [0.70537796 0.08611424 0.12595823] [0.29462204 0.91388576 0.87404177]] cellpar = Cell([[7.353782738041084, -0.9227238720480891, 3.5454919160441465], [-2.227043108007577, 6.68358671109437, -0.04403132230402485], [4.615395981120528, -2.19024973432126, 11.496608068528868]]) forces = [[ 1.44782417e+00 2.45678215e+00 -2.58019955e+00] [-1.44782417e+00 -2.45678215e+00 2.58019955e+00] [ 3.15198554e+00 3.46974996e+00 -2.82131976e+00] [-3.15198554e+00 -3.46974996e+00 2.82131976e+00] [-7.16265765e-02 -2.88122218e+00 -1.57939467e-01] [ 7.16265765e-02 2.88122218e+00 1.57939467e-01] [ 2.53201603e-01 -5.21602972e-01 -1.76038252e+00] [-2.53201603e-01 5.21602972e-01 1.76038252e+00] [-4.43851657e+00 -2.44255852e+00 1.88076566e+00] [ 4.43851657e+00 2.44255852e+00 -1.88076566e+00] [ 9.44464545e-01 -3.42143490e+00 6.92662368e-01] [-9.44464545e-01 3.42143490e+00 -6.92662368e-01] [ 2.79343847e+00 1.11170882e-01 5.56436443e+00] [-2.79343847e+00 -1.11170882e-01 -5.56436443e+00] [ 1.17218825e+00 1.31787326e-01 -3.69276282e-01] [-1.17218825e+00 -1.31787326e-01 3.69276282e-01] [-2.57121420e+00 -3.12266829e+00 -1.74714568e+00] [ 2.57121420e+00 3.12266829e+00 1.74714568e+00] [-7.98842379e-01 -1.80104111e-01 -5.12190121e+00] [ 7.98842379e-01 1.80104111e-01 5.12190121e+00] [ 2.60325611e+00 2.52563460e+00 -8.55899100e-01] [-2.60325611e+00 -2.52563460e+00 8.55899100e-01] [-3.90001039e+00 3.91119365e+00 -1.98164522e-01] [ 3.90001039e+00 -3.91119365e+00 1.98164522e-01] [-5.26510324e-01 3.88558253e+00 3.62356194e+00] [ 5.26510324e-01 -3.88558253e+00 -3.62356194e+00] [-2.82355466e+00 -3.64039093e+00 3.32096026e+00] [ 2.82355466e+00 3.64039093e+00 -3.32096026e+00] [ 9.51463522e-02 -8.17090130e-01 3.74098202e-01] [-9.51463522e-02 8.17090130e-01 -3.74098202e-01] [ 9.95836442e-02 1.65430812e+00 4.74020458e+00] [-9.95836442e-02 -1.65430812e+00 -4.74020458e+00] [ 2.44652948e+00 -5.22916341e-01 4.28205904e-01] [-2.44652948e+00 5.22916341e-01 -4.28205904e-01] [-2.09526314e+00 3.26820237e-01 2.03005712e+00] [ 2.09526314e+00 -3.26820237e-01 -2.03005712e+00] [-1.23705343e+00 2.42430520e+00 4.23983806e+00] [ 1.23705343e+00 -2.42430520e+00 -4.23983806e+00] [-1.12812703e+00 -3.36599427e+00 6.06264478e+00] [ 1.12812703e+00 3.36599427e+00 -6.06264478e+00] [-1.35375068e+00 2.64695773e+00 6.49460937e-01] [ 1.35375068e+00 -2.64695773e+00 -6.49460937e-01] [ 1.40967201e+00 -5.15643390e-01 3.87390020e-01] [-1.40967201e+00 5.15643390e-01 -3.87390020e-01] [-1.81517549e+00 -1.10829522e+00 3.73807459e-01] [ 1.81517549e+00 1.10829522e+00 -3.73807459e-01] [-1.05867597e+00 2.75961441e+00 5.35418026e+00] [ 1.05867597e+00 -2.75961441e+00 -5.35418026e+00] [-2.25619537e+00 5.14977912e+00 2.63511462e+00] [ 2.25619537e+00 -5.14977912e+00 -2.63511462e+00] [ 2.99302104e+00 2.98861375e-01 -2.04890161e+00] [-2.99302104e+00 -2.98861375e-01 2.04890161e+00] [-6.97547116e-01 4.47098213e+00 1.60419083e+00] [ 6.97547116e-01 -4.47098213e+00 -1.60419083e+00] [ 2.64674752e+00 -2.54145354e+00 -5.20798958e-01] [-2.64674752e+00 2.54145354e+00 5.20798958e-01] [-6.27259464e+00 -1.41247109e+01 -5.15943006e+00] [ 6.27259464e+00 1.41247109e+01 5.15943006e+00] [ 3.02802938e+00 5.17396540e+00 -2.63956860e+00] [-3.02802938e+00 -5.17396540e+00 2.63956860e+00] [-4.52004927e+00 6.55445896e-03 1.99792044e+00] [ 4.52004927e+00 -6.55445896e-03 -1.99792044e+00] [-2.84398457e+00 -1.02365296e+00 -2.68733052e+00] [ 2.84398457e+00 1.02365296e+00 2.68733052e+00] [-7.77364664e+00 -5.72178551e+00 7.41492168e-01] [ 7.77364664e+00 5.72178551e+00 -7.41492168e-01] [ 2.80139749e+03 -1.46283757e+04 -1.42654176e+04] [-2.80139749e+03 1.46283757e+04 1.42654176e+04] [-1.18557143e+06 2.20953416e+06 -9.03353239e+05] [ 1.18557143e+06 -2.20953416e+06 9.03353239e+05] [-1.51267550e+06 1.57346077e+06 -3.99610847e+06] [ 1.51267550e+06 -1.57346077e+06 3.99610847e+06] [-2.95639856e+03 1.46608228e+04 1.40740219e+04] [ 2.95639856e+03 -1.46608228e+04 -1.40740219e+04] [ 3.61210407e+04 2.10277605e+04 1.88563361e+04] [-3.61210407e+04 -2.10277605e+04 -1.88563361e+04] [ 2.81857630e+01 6.83655272e+00 -4.95074478e+01] [-2.81857630e+01 -6.83655272e+00 4.95074478e+01] [ 3.77096406e+04 2.11472089e+04 1.26365637e+04] [-3.77096406e+04 -2.11472089e+04 -1.26365637e+04] [-1.50791197e+06 1.57310517e+06 -4.00416093e+06] [ 1.50791197e+06 -1.57310517e+06 4.00416093e+06] [-9.86724185e+05 2.23712414e+06 -7.98474864e+05] [ 9.86724185e+05 -2.23712414e+06 7.98474864e+05] [ 1.30965018e+06 -3.69749875e+05 -3.20015844e+05] [-1.30965018e+06 3.69749875e+05 3.20015844e+05] [-4.28917440e+01 1.11446720e+02 1.46201076e+01] [ 4.28917440e+01 -1.11446720e+02 -1.46201076e+01] [-1.04941540e+01 1.52512030e+01 6.39908352e+00] [ 1.04941540e+01 -1.52512030e+01 -6.39908352e+00] [-1.50660020e+06 3.43059030e+05 2.17990144e+05] [ 1.50660020e+06 -3.43059030e+05 -2.17990144e+05] [-6.28113442e+00 1.14020436e+01 -1.93363457e+01] [ 6.28113442e+00 -1.14020436e+01 1.93363457e+01] [-2.46939104e+00 2.40063235e+00 -1.30531182e+00] [ 2.46939104e+00 -2.40063235e+00 1.30531182e+00] [ 5.23630364e+03 3.97107352e+02 1.19853982e+03] [-5.23630364e+03 -3.97107352e+02 -1.19853982e+03] [-2.69398751e+01 -7.33997516e+00 4.72837622e+01] [ 2.69398751e+01 7.33997516e+00 -4.72837622e+01] [-4.92863973e+01 1.11288456e+02 3.88791862e+01] [ 4.92863973e+01 -1.11288456e+02 -3.88791862e+01]] stress = [ 0.01496407 0.56250378 -0.04676557 0.19908281 0.12646223 -0.24233989] energy per atom = -25.458967428463495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.