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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:12:02 -335.526004 123.2205 BFGS: 1 16:12:02 -437.456207 57.6329 BFGS: 2 16:12:02 -476.195141 100.4752 BFGS: 3 16:12:03 -498.995107 64.0691 BFGS: 4 16:12:03 -515.915344 60.5756 BFGS: 5 16:12:03 -530.390960 49.9699 BFGS: 6 16:12:03 -544.219720 46.8018 BFGS: 7 16:12:03 -557.880392 42.4591 BFGS: 8 16:12:03 -571.684014 38.9938 BFGS: 9 16:12:03 -585.735049 35.5973 BFGS: 10 16:12:03 -600.032157 32.2593 BFGS: 11 16:12:03 -614.438830 29.1756 BFGS: 12 16:12:04 -628.794231 26.3955 BFGS: 13 16:12:04 -643.061090 23.6327 BFGS: 14 16:12:04 -657.277183 21.0720 BFGS: 15 16:12:05 -671.418748 19.8377 BFGS: 16 16:12:05 -685.505900 18.8868 BFGS: 17 16:12:06 -699.538873 17.9170 BFGS: 18 16:12:06 -713.650972 17.1032 BFGS: 19 16:12:06 -727.896657 17.5579 BFGS: 20 16:12:07 -742.296302 17.7725 BFGS: 21 16:12:07 -756.829621 18.1735 BFGS: 22 16:12:07 -771.541436 18.8077 BFGS: 23 16:12:07 -786.484368 19.0881 BFGS: 24 16:12:08 -801.766825 19.1330 BFGS: 25 16:12:08 -816.183468 19.3033 BFGS: 26 16:12:08 -829.100261 19.1780 BFGS: 27 16:12:08 -844.433091 19.1078 BFGS: 28 16:12:08 -859.178049 18.8978 BFGS: 29 16:12:08 -873.399425 18.2745 BFGS: 30 16:12:08 -887.499448 17.9943 BFGS: 31 16:12:09 -900.173108 17.1035 BFGS: 32 16:12:09 -911.749611 17.0260 BFGS: 33 16:12:09 -923.869676 15.5559 BFGS: 34 16:12:09 -935.287637 14.6267 BFGS: 35 16:12:09 -945.892090 13.7576 BFGS: 36 16:12:09 -956.255624 12.4813 BFGS: 37 16:12:09 -966.179210 12.0354 BFGS: 38 16:12:09 -975.640754 11.0855 BFGS: 39 16:12:10 -984.664447 11.1492 BFGS: 40 16:12:10 -993.274372 11.4034 BFGS: 41 16:12:10 -1001.923257 12.1372 BFGS: 42 16:12:10 -1010.568304 12.8913 BFGS: 43 16:12:10 -1019.728576 12.2625 BFGS: 44 16:12:10 -1030.421395 9.1573 BFGS: 45 16:12:10 -1041.133850 9.8291 BFGS: 46 16:12:11 -1051.856875 9.4746 BFGS: 47 16:12:11 -1061.485639 10.5626 BFGS: 48 16:12:11 -1070.534663 11.5285 BFGS: 49 16:12:11 -1078.532610 14.1633 BFGS: 50 16:12:11 -1085.905041 18.9226 BFGS: 51 16:12:11 -1092.412375 20.3324 BFGS: 52 16:12:11 -1098.521485 21.8069 BFGS: 53 16:12:12 -1104.570407 23.0464 BFGS: 54 16:12:12 -1110.727818 24.0191 BFGS: 55 16:12:12 -1116.279988 23.2226 BFGS: 56 16:12:12 -1121.233627 22.1607 BFGS: 57 16:12:12 -1125.624300 21.0992 BFGS: 58 16:12:13 -1129.892408 23.3985 BFGS: 59 16:12:13 -1133.888468 21.2427 BFGS: 60 16:12:13 -1138.604332 20.9945 BFGS: 61 16:12:13 -1143.266076 19.8057 BFGS: 62 16:12:13 -1147.811001 22.5277 BFGS: 63 16:12:14 -1152.918604 22.8967 BFGS: 64 16:12:14 -1158.053215 24.8251 BFGS: 65 16:12:14 -1163.422203 17.1524 BFGS: 66 16:12:14 -1169.223430 13.2042 BFGS: 67 16:12:14 -1174.885030 15.8283 BFGS: 68 16:12:15 -1180.372900 18.8357 BFGS: 69 16:12:15 -1185.567991 18.4522 BFGS: 70 16:12:15 -1190.124954 20.1693 BFGS: 71 16:12:16 -1194.524062 16.7190 BFGS: 72 16:12:16 -1198.628142 18.0019 BFGS: 73 16:12:17 -1203.383828 14.5168 BFGS: 74 16:12:17 -1208.154353 13.5354 BFGS: 75 16:12:17 -1212.894246 12.3237 BFGS: 76 16:12:17 -1217.796597 12.8436 BFGS: 77 16:12:18 -1222.729335 13.5525 BFGS: 78 16:12:18 -1227.565667 14.4077 BFGS: 79 16:12:18 -1232.381896 15.3496 BFGS: 80 16:12:18 -1237.010696 16.5016 BFGS: 81 16:12:18 -1241.452704 17.4249 BFGS: 82 16:12:18 -1245.736883 19.4281 BFGS: 83 16:12:18 -1249.886091 21.9960 BFGS: 84 16:12:19 -1254.110772 23.5099 BFGS: 85 16:12:19 -1258.182503 24.2898 BFGS: 86 16:12:19 -1262.332063 24.5536 BFGS: 87 16:12:19 -1266.414160 23.9125 BFGS: 88 16:12:19 -1270.473250 23.9172 BFGS: 89 16:12:19 -1274.021494 22.7805 BFGS: 90 16:12:19 -1277.195519 22.7726 BFGS: 91 16:12:19 -1280.163239 22.1119 BFGS: 92 16:12:19 -1282.991598 21.7249 BFGS: 93 16:12:19 -1285.861496 21.0132 BFGS: 94 16:12:19 -1288.968760 21.0285 BFGS: 95 16:12:20 -1292.171389 19.3348 BFGS: 96 16:12:20 -1295.178764 19.2157 BFGS: 97 16:12:20 -1298.191911 18.4195 BFGS: 98 16:12:20 -1301.140997 18.1001 BFGS: 99 16:12:20 -1304.090739 17.8640 BFGS: 100 16:12:20 -1307.035673 17.6700 BFGS: 101 16:12:20 -1309.780878 17.8010 BFGS: 102 16:12:20 -1312.628807 17.9567 BFGS: 103 16:12:20 -1315.457515 18.1403 BFGS: 104 16:12:20 -1318.321647 18.5396 BFGS: 105 16:12:21 -1321.242055 19.1664 BFGS: 106 16:12:21 -1324.179411 19.8536 BFGS: 107 16:12:21 -1327.130448 20.6839 BFGS: 108 16:12:21 -1330.074513 21.4811 BFGS: 109 16:12:21 -1333.019412 22.4089 BFGS: 110 16:12:22 -1335.935680 23.0760 BFGS: 111 16:12:22 -1338.919831 24.1176 BFGS: 112 16:12:22 -1341.933946 24.3976 BFGS: 113 16:12:22 -1345.097910 24.8516 BFGS: 114 16:12:22 -1348.309719 24.1850 BFGS: 115 16:12:22 -1351.473742 22.8759 BFGS: 116 16:12:23 -1354.653616 21.5577 BFGS: 117 16:12:23 -1357.652215 20.1169 BFGS: 118 16:12:23 -1360.601402 19.8174 BFGS: 119 16:12:23 -1364.425342 20.3805 BFGS: 120 16:12:23 -1367.516490 20.5655 BFGS: 121 16:12:23 -1370.525046 20.8422 BFGS: 122 16:12:23 -1373.368700 20.8092 BFGS: 123 16:12:24 -1376.201954 21.1752 BFGS: 124 16:12:24 -1378.899644 21.1810 BFGS: 125 16:12:24 -1381.618506 21.3962 BFGS: 126 16:12:24 -1384.342332 21.5205 BFGS: 127 16:12:24 -1387.075482 21.6821 BFGS: 128 16:12:24 -1389.767112 21.7741 BFGS: 129 16:12:25 -1392.260240 21.8203 BFGS: 130 16:12:25 -1394.608262 21.6006 BFGS: 131 16:12:25 -1396.826929 21.2094 BFGS: 132 16:12:25 -1399.026358 20.6265 BFGS: 133 16:12:26 -1401.183160 19.8483 BFGS: 134 16:12:26 -1403.319834 19.0802 BFGS: 135 16:12:26 -1405.456968 18.2099 BFGS: 136 16:12:26 -1407.591025 17.2417 BFGS: 137 16:12:26 -1409.702200 16.2131 BFGS: 138 16:12:26 -1411.777752 15.1809 BFGS: 139 16:12:26 -1413.801341 14.2016 BFGS: 140 16:12:26 -1415.772998 13.2710 BFGS: 141 16:12:27 -1417.691000 12.4715 BFGS: 142 16:12:27 -1419.580236 12.7639 BFGS: 143 16:12:27 -1421.426529 13.6177 BFGS: 144 16:12:27 -1423.242040 13.9280 BFGS: 145 16:12:27 -1425.009599 13.4230 BFGS: 146 16:12:27 -1426.742821 12.3544 BFGS: 147 16:12:27 -1428.467151 11.0541 BFGS: 148 16:12:27 -1430.192305 10.0858 BFGS: 149 16:12:28 -1431.952553 9.9487 BFGS: 150 16:12:28 -1433.723574 9.9512 BFGS: 151 16:12:28 -1435.524567 10.0421 BFGS: 152 16:12:28 -1437.539977 10.4034 BFGS: 153 16:12:28 -1439.196306 15.0072 BFGS: 154 16:12:28 -1441.428771 14.2746 BFGS: 155 16:12:28 -1444.083424 12.5752 BFGS: 156 16:12:29 -1446.787745 13.4404 BFGS: 157 16:12:29 -1449.506931 15.2130 BFGS: 158 16:12:29 -1452.390121 16.4973 BFGS: 159 16:12:29 -1455.318375 16.6613 BFGS: 160 16:12:29 -1458.128125 14.1734 BFGS: 161 16:12:29 -1460.924303 10.8517 BFGS: 162 16:12:29 -1462.952094 10.9814 BFGS: 163 16:12:30 -1464.839666 11.6046 BFGS: 164 16:12:30 -1466.763232 12.2819 BFGS: 165 16:12:30 -1468.667031 12.7440 BFGS: 166 16:12:30 -1470.600247 13.3089 BFGS: 167 16:12:30 -1472.512538 13.6909 BFGS: 168 16:12:30 -1474.397360 14.0316 BFGS: 169 16:12:30 -1476.239910 14.1256 BFGS: 170 16:12:30 -1478.043631 13.8603 BFGS: 171 16:12:31 -1479.864333 13.8133 BFGS: 172 16:12:31 -1481.687096 12.9896 BFGS: 173 16:12:31 -1483.588709 12.3898 BFGS: 174 16:12:31 -1485.592016 10.8874 BFGS: 175 16:12:31 -1487.603339 10.0420 BFGS: 176 16:12:31 -1489.783237 9.2599 BFGS: 177 16:12:31 -1491.841558 8.9374 BFGS: 178 16:12:31 -1493.930340 8.6740 BFGS: 179 16:12:32 -1496.059012 8.2102 BFGS: 180 16:12:32 -1498.196857 8.2757 BFGS: 181 16:12:32 -1500.354801 8.0956 BFGS: 182 16:12:32 -1502.496599 8.2952 BFGS: 183 16:12:32 -1504.599747 8.1328 BFGS: 184 16:12:32 -1506.631697 8.0815 BFGS: 185 16:12:32 -1508.572032 8.1889 BFGS: 186 16:12:32 -1510.441433 8.6926 BFGS: 187 16:12:32 -1512.250538 9.0636 BFGS: 188 16:12:33 -1514.010492 9.4960 BFGS: 189 16:12:33 -1515.737283 9.7159 BFGS: 190 16:12:33 -1517.427045 10.0543 BFGS: 191 16:12:33 -1519.096177 10.1748 BFGS: 192 16:12:33 -1520.750339 10.3875 BFGS: 193 16:12:33 -1522.391876 10.4837 BFGS: 194 16:12:33 -1524.036277 10.6206 BFGS: 195 16:12:33 -1525.681524 10.6669 BFGS: 196 16:12:34 -1527.335859 10.7347 BFGS: 197 16:12:34 -1528.987147 10.7971 BFGS: 198 16:12:34 -1530.616771 10.8398 BFGS: 199 16:12:34 -1532.218858 10.8651 BFGS: 200 16:12:34 -1533.740813 10.9502 BFGS: 201 16:12:34 -1535.252652 10.8906 BFGS: 202 16:12:34 -1536.787111 11.0058 BFGS: 203 16:12:34 -1538.332395 10.9101 BFGS: 204 16:12:34 -1539.928041 10.9171 BFGS: 205 16:12:35 -1541.536582 10.8700 BFGS: 206 16:12:35 -1543.188145 10.7845 BFGS: 207 16:12:35 -1544.868908 10.6875 BFGS: 208 16:12:35 -1546.582539 10.6013 BFGS: 209 16:12:35 -1548.333542 10.4314 BFGS: 210 16:12:35 -1550.110038 10.3254 BFGS: 211 16:12:35 -1551.944629 10.0952 BFGS: 212 16:12:35 -1553.844090 9.9054 BFGS: 213 16:12:35 -1555.837676 9.5710 BFGS: 214 16:12:35 -1557.890434 9.2537 BFGS: 215 16:12:36 -1560.010344 8.8546 BFGS: 216 16:12:36 -1562.175494 8.5891 BFGS: 217 16:12:36 -1564.434096 8.7169 BFGS: 218 16:12:36 -1566.785605 8.3885 BFGS: 219 16:12:36 -1569.706750 10.0365 BFGS: 220 16:12:36 -1572.624497 13.3440 BFGS: 221 16:12:37 -1575.416779 16.8857 BFGS: 222 16:12:37 -1577.744220 18.8436 BFGS: 223 16:12:37 -1579.514588 18.2822 BFGS: 224 16:12:37 -1581.190656 17.4492 BFGS: 225 16:12:37 -1582.822055 16.8128 BFGS: 226 16:12:37 -1584.459916 16.1642 BFGS: 227 16:12:38 -1586.072998 15.8048 BFGS: 228 16:12:38 -1587.709817 15.2903 BFGS: 229 16:12:38 -1589.317252 14.9989 BFGS: 230 16:12:38 -1590.914528 14.7097 BFGS: 231 16:12:38 -1592.456470 14.3681 BFGS: 232 16:12:39 -1593.961328 14.3697 BFGS: 233 16:12:39 -1595.393338 13.8848 BFGS: 234 16:12:39 -1596.753414 14.1138 BFGS: 235 16:12:39 -1598.066594 13.7946 BFGS: 236 16:12:39 -1599.344501 13.8756 BFGS: 237 16:12:40 -1600.596049 13.8916 BFGS: 238 16:12:40 -1601.823188 13.8871 BFGS: 239 16:12:40 -1603.015362 14.0197 BFGS: 240 16:12:40 -1604.196395 13.4847 BFGS: 241 16:12:40 -1605.347262 13.4856 BFGS: 242 16:12:40 -1606.492295 11.9130 BFGS: 243 16:12:40 -1607.632276 11.5704 BFGS: 244 16:12:40 -1608.802447 10.3325 BFGS: 245 16:12:41 -1609.964719 10.3334 BFGS: 246 16:12:41 -1611.132130 10.3840 BFGS: 247 16:12:41 -1612.298547 10.3497 BFGS: 248 16:12:41 -1613.456127 10.4667 BFGS: 249 16:12:41 -1614.617064 10.4748 BFGS: 250 16:12:41 -1615.768634 10.5631 BFGS: 251 16:12:41 -1616.919917 10.6196 BFGS: 252 16:12:41 -1618.064795 10.6855 BFGS: 253 16:12:41 -1619.206099 10.7598 BFGS: 254 16:12:42 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16:35:27 -1864.167112 0.0142 BFGS: 9718 16:35:28 -1864.167112 0.0142 BFGS: 9719 16:35:28 -1864.167112 0.0142 BFGS: 9720 16:35:28 -1864.167112 0.0142 BFGS: 9721 16:35:28 -1864.167112 0.0142 BFGS: 9722 16:35:28 -1864.167112 0.0142 BFGS: 9723 16:35:28 -1864.167112 0.0142 BFGS: 9724 16:35:28 -1864.167112 0.0142 BFGS: 9725 16:35:28 -1864.167112 0.0142 BFGS: 9726 16:35:28 -1864.167112 0.0142 BFGS: 9727 16:35:28 -1864.167112 0.0142 BFGS: 9728 16:35:28 -1864.167112 0.0142 BFGS: 9729 16:35:28 -1864.167112 0.0142 BFGS: 9730 16:35:28 -1864.167112 0.0142 BFGS: 9731 16:35:28 -1864.167112 0.0142 BFGS: 9732 16:35:29 -1864.167112 0.0142 BFGS: 9733 16:35:29 -1864.167112 0.0142 BFGS: 9734 16:35:29 -1864.167112 0.0142 BFGS: 9735 16:35:29 -1864.167112 0.0142 BFGS: 9736 16:35:29 -1864.167112 0.0142 BFGS: 9737 16:35:29 -1864.167112 0.0142 BFGS: 9738 16:35:29 -1864.167112 0.0142 BFGS: 9739 16:35:29 -1864.167112 0.0142 BFGS: 9740 16:35:29 -1864.167112 0.0142 BFGS: 9741 16:35:29 -1864.167112 0.0142 BFGS: 9742 16:35:29 -1864.167112 0.0142 BFGS: 9743 16:35:29 -1864.167112 0.0142 BFGS: 9744 16:35:29 -1864.167112 0.0142 BFGS: 9745 16:35:30 -1864.167112 0.0142 BFGS: 9746 16:35:30 -1864.167112 0.0142 BFGS: 9747 16:35:30 -1864.167112 0.0142 BFGS: 9748 16:35:30 -1864.167112 0.0142 BFGS: 9749 16:35:30 -1864.167112 0.0142 BFGS: 9750 16:35:30 -1864.167112 0.0142 BFGS: 9751 16:35:30 -1864.167112 0.0142 BFGS: 9752 16:35:30 -1864.167112 0.0142 BFGS: 9753 16:35:30 -1864.167112 0.0142 BFGS: 9754 16:35:30 -1864.167112 0.0142 BFGS: 9755 16:35:30 -1864.167112 0.0142 BFGS: 9756 16:35:30 -1864.167112 0.0142 BFGS: 9757 16:35:30 -1864.167112 0.0142 BFGS: 9758 16:35:30 -1864.167112 0.0142 BFGS: 9759 16:35:31 -1864.167112 0.0142 BFGS: 9760 16:35:31 -1864.167112 0.0142 BFGS: 9761 16:35:31 -1864.167112 0.0142 BFGS: 9762 16:35:31 -1864.167112 0.0142 BFGS: 9763 16:35:31 -1864.167112 0.0142 BFGS: 9764 16:35:31 -1864.167112 0.0142 BFGS: 9765 16:35:31 -1864.167112 0.0142 BFGS: 9766 16:35:31 -1864.167112 0.0142 BFGS: 9767 16:35:31 -1864.167112 0.0142 BFGS: 9768 16:35:31 -1864.167112 0.0142 BFGS: 9769 16:35:31 -1864.167112 0.0142 BFGS: 9770 16:35:31 -1864.167112 0.0142 BFGS: 9771 16:35:31 -1864.167112 0.0142 BFGS: 9772 16:35:32 -1864.167112 0.0142 BFGS: 9773 16:35:32 -1864.167112 0.0142 BFGS: 9774 16:35:32 -1864.167112 0.0142 BFGS: 9775 16:35:32 -1864.167112 0.0142 BFGS: 9776 16:35:32 -1864.167112 0.0142 BFGS: 9777 16:35:32 -1864.167112 0.0142 BFGS: 9778 16:35:32 -1864.167112 0.0142 BFGS: 9779 16:35:32 -1864.167112 0.0142 BFGS: 9780 16:35:32 -1864.167112 0.0142 BFGS: 9781 16:35:32 -1864.167112 0.0142 BFGS: 9782 16:35:32 -1864.167112 0.0142 BFGS: 9783 16:35:32 -1864.167112 0.0142 BFGS: 9784 16:35:32 -1864.167112 0.0142 BFGS: 9785 16:35:32 -1864.167112 0.0142 BFGS: 9786 16:35:33 -1864.167112 0.0142 BFGS: 9787 16:35:33 -1864.167112 0.0142 BFGS: 9788 16:35:33 -1864.167112 0.0142 BFGS: 9789 16:35:33 -1864.167112 0.0142 BFGS: 9790 16:35:33 -1864.167112 0.0142 BFGS: 9791 16:35:33 -1864.167112 0.0142 BFGS: 9792 16:35:33 -1864.167112 0.0142 BFGS: 9793 16:35:33 -1864.167112 0.0142 BFGS: 9794 16:35:33 -1864.167112 0.0142 BFGS: 9795 16:35:33 -1864.167112 0.0142 BFGS: 9796 16:35:33 -1864.167112 0.0142 BFGS: 9797 16:35:33 -1864.167112 0.0142 BFGS: 9798 16:35:33 -1864.167112 0.0142 BFGS: 9799 16:35:33 -1864.167112 0.0142 BFGS: 9800 16:35:34 -1864.167112 0.0142 BFGS: 9801 16:35:34 -1864.167112 0.0142 BFGS: 9802 16:35:34 -1864.167112 0.0142 BFGS: 9803 16:35:34 -1864.167112 0.0142 BFGS: 9804 16:35:34 -1864.167112 0.0142 BFGS: 9805 16:35:34 -1864.167112 0.0142 BFGS: 9806 16:35:34 -1864.167112 0.0142 BFGS: 9807 16:35:34 -1864.167112 0.0142 BFGS: 9808 16:35:34 -1864.167112 0.0142 BFGS: 9809 16:35:34 -1864.167112 0.0142 BFGS: 9810 16:35:34 -1864.167112 0.0142 BFGS: 9811 16:35:34 -1864.167112 0.0142 BFGS: 9812 16:35:34 -1864.167112 0.0142 BFGS: 9813 16:35:35 -1864.167112 0.0142 BFGS: 9814 16:35:35 -1864.167112 0.0142 BFGS: 9815 16:35:35 -1864.167112 0.0142 BFGS: 9816 16:35:35 -1864.167112 0.0142 BFGS: 9817 16:35:35 -1864.167112 0.0142 BFGS: 9818 16:35:35 -1864.167112 0.0142 BFGS: 9819 16:35:35 -1864.167112 0.0142 BFGS: 9820 16:35:35 -1864.167112 0.0142 BFGS: 9821 16:35:35 -1864.167112 0.0142 BFGS: 9822 16:35:35 -1864.167112 0.0142 BFGS: 9823 16:35:35 -1864.167112 0.0142 BFGS: 9824 16:35:35 -1864.167112 0.0142 BFGS: 9825 16:35:35 -1864.167112 0.0142 BFGS: 9826 16:35:35 -1864.167112 0.0142 BFGS: 9827 16:35:36 -1864.167112 0.0142 BFGS: 9828 16:35:36 -1864.167112 0.0142 BFGS: 9829 16:35:36 -1864.167112 0.0142 BFGS: 9830 16:35:36 -1864.167112 0.0142 BFGS: 9831 16:35:36 -1864.167112 0.0142 BFGS: 9832 16:35:36 -1864.167112 0.0142 BFGS: 9833 16:35:36 -1864.167112 0.0142 BFGS: 9834 16:35:36 -1864.167112 0.0142 BFGS: 9835 16:35:36 -1864.167112 0.0142 BFGS: 9836 16:35:36 -1864.167112 0.0142 BFGS: 9837 16:35:36 -1864.167112 0.0142 BFGS: 9838 16:35:36 -1864.167112 0.0142 BFGS: 9839 16:35:36 -1864.167112 0.0142 BFGS: 9840 16:35:36 -1864.167112 0.0142 BFGS: 9841 16:35:37 -1864.167112 0.0142 BFGS: 9842 16:35:37 -1864.167112 0.0142 BFGS: 9843 16:35:37 -1864.167112 0.0142 BFGS: 9844 16:35:37 -1864.167112 0.0142 BFGS: 9845 16:35:37 -1864.167112 0.0142 BFGS: 9846 16:35:37 -1864.167112 0.0142 BFGS: 9847 16:35:37 -1864.167112 0.0142 BFGS: 9848 16:35:37 -1864.167112 0.0142 BFGS: 9849 16:35:37 -1864.167112 0.0142 BFGS: 9850 16:35:37 -1864.167112 0.0142 BFGS: 9851 16:35:37 -1864.167112 0.0142 BFGS: 9852 16:35:37 -1864.167112 0.0142 BFGS: 9853 16:35:37 -1864.167112 0.0142 BFGS: 9854 16:35:38 -1864.167112 0.0142 BFGS: 9855 16:35:38 -1864.167112 0.0142 BFGS: 9856 16:35:38 -1864.167112 0.0142 BFGS: 9857 16:35:38 -1864.167112 0.0142 BFGS: 9858 16:35:38 -1864.167112 0.0142 BFGS: 9859 16:35:38 -1864.167112 0.0142 BFGS: 9860 16:35:38 -1864.167112 0.0142 BFGS: 9861 16:35:38 -1864.167112 0.0142 BFGS: 9862 16:35:38 -1864.167112 0.0142 BFGS: 9863 16:35:38 -1864.167112 0.0142 BFGS: 9864 16:35:38 -1864.167112 0.0142 BFGS: 9865 16:35:38 -1864.167112 0.0142 BFGS: 9866 16:35:38 -1864.167112 0.0142 BFGS: 9867 16:35:38 -1864.167112 0.0142 BFGS: 9868 16:35:39 -1864.167112 0.0142 BFGS: 9869 16:35:39 -1864.167112 0.0142 BFGS: 9870 16:35:39 -1864.167112 0.0142 BFGS: 9871 16:35:39 -1864.167112 0.0142 BFGS: 9872 16:35:39 -1864.167112 0.0142 BFGS: 9873 16:35:39 -1864.167112 0.0142 BFGS: 9874 16:35:39 -1864.167112 0.0142 BFGS: 9875 16:35:39 -1864.167112 0.0142 BFGS: 9876 16:35:39 -1864.167112 0.0142 BFGS: 9877 16:35:39 -1864.167112 0.0142 BFGS: 9878 16:35:39 -1864.167112 0.0142 BFGS: 9879 16:35:39 -1864.167112 0.0142 BFGS: 9880 16:35:39 -1864.167112 0.0142 BFGS: 9881 16:35:39 -1864.167112 0.0142 BFGS: 9882 16:35:40 -1864.167112 0.0142 BFGS: 9883 16:35:40 -1864.167112 0.0142 BFGS: 9884 16:35:40 -1864.167112 0.0142 BFGS: 9885 16:35:40 -1864.167112 0.0142 BFGS: 9886 16:35:40 -1864.167112 0.0142 BFGS: 9887 16:35:40 -1864.167112 0.0142 BFGS: 9888 16:35:40 -1864.167112 0.0142 BFGS: 9889 16:35:40 -1864.167112 0.0142 BFGS: 9890 16:35:40 -1864.167112 0.0142 BFGS: 9891 16:35:40 -1864.167112 0.0142 BFGS: 9892 16:35:40 -1864.167112 0.0142 BFGS: 9893 16:35:40 -1864.167112 0.0142 BFGS: 9894 16:35:40 -1864.167112 0.0142 BFGS: 9895 16:35:41 -1864.167112 0.0142 BFGS: 9896 16:35:41 -1864.167112 0.0142 BFGS: 9897 16:35:41 -1864.167112 0.0142 BFGS: 9898 16:35:41 -1864.167112 0.0142 BFGS: 9899 16:35:41 -1864.167112 0.0142 BFGS: 9900 16:35:41 -1864.167112 0.0142 BFGS: 9901 16:35:41 -1864.167112 0.0142 BFGS: 9902 16:35:41 -1864.167112 0.0142 BFGS: 9903 16:35:41 -1864.167112 0.0142 BFGS: 9904 16:35:41 -1864.167112 0.0142 BFGS: 9905 16:35:41 -1864.167112 0.0142 BFGS: 9906 16:35:41 -1864.167112 0.0142 BFGS: 9907 16:35:41 -1864.167112 0.0142 BFGS: 9908 16:35:41 -1864.167112 0.0142 BFGS: 9909 16:35:42 -1864.167112 0.0142 BFGS: 9910 16:35:42 -1864.167112 0.0142 BFGS: 9911 16:35:42 -1864.167112 0.0142 BFGS: 9912 16:35:42 -1864.167112 0.0142 BFGS: 9913 16:35:42 -1864.167112 0.0142 BFGS: 9914 16:35:42 -1864.167112 0.0142 BFGS: 9915 16:35:42 -1864.167112 0.0142 BFGS: 9916 16:35:42 -1864.167112 0.0142 BFGS: 9917 16:35:42 -1864.167112 0.0142 BFGS: 9918 16:35:42 -1864.167112 0.0142 BFGS: 9919 16:35:42 -1864.167112 0.0142 BFGS: 9920 16:35:42 -1864.167112 0.0142 BFGS: 9921 16:35:42 -1864.167112 0.0142 BFGS: 9922 16:35:43 -1864.167112 0.0142 BFGS: 9923 16:35:43 -1864.167112 0.0142 BFGS: 9924 16:35:43 -1864.167112 0.0142 BFGS: 9925 16:35:43 -1864.167112 0.0142 BFGS: 9926 16:35:43 -1864.167112 0.0142 BFGS: 9927 16:35:43 -1864.167112 0.0142 BFGS: 9928 16:35:43 -1864.167112 0.0142 BFGS: 9929 16:35:43 -1864.167112 0.0142 BFGS: 9930 16:35:43 -1864.167112 0.0142 BFGS: 9931 16:35:43 -1864.167112 0.0142 BFGS: 9932 16:35:43 -1864.167112 0.0142 BFGS: 9933 16:35:43 -1864.167112 0.0142 BFGS: 9934 16:35:43 -1864.167112 0.0142 BFGS: 9935 16:35:43 -1864.167112 0.0142 BFGS: 9936 16:35:44 -1864.167112 0.0142 BFGS: 9937 16:35:44 -1864.167112 0.0142 BFGS: 9938 16:35:44 -1864.167112 0.0142 BFGS: 9939 16:35:44 -1864.167112 0.0142 BFGS: 9940 16:35:44 -1864.167112 0.0142 BFGS: 9941 16:35:44 -1864.167112 0.0142 BFGS: 9942 16:35:44 -1864.167112 0.0142 BFGS: 9943 16:35:44 -1864.167112 0.0142 BFGS: 9944 16:35:44 -1864.167112 0.0142 BFGS: 9945 16:35:44 -1864.167112 0.0142 BFGS: 9946 16:35:44 -1864.167112 0.0142 BFGS: 9947 16:35:44 -1864.167112 0.0142 BFGS: 9948 16:35:44 -1864.167112 0.0142 BFGS: 9949 16:35:44 -1864.167112 0.0142 BFGS: 9950 16:35:45 -1864.167112 0.0142 BFGS: 9951 16:35:45 -1864.167112 0.0142 BFGS: 9952 16:35:45 -1864.167112 0.0142 BFGS: 9953 16:35:45 -1864.167112 0.0142 BFGS: 9954 16:35:45 -1864.167112 0.0142 BFGS: 9955 16:35:45 -1864.167112 0.0142 BFGS: 9956 16:35:45 -1864.167112 0.0142 BFGS: 9957 16:35:45 -1864.167112 0.0142 BFGS: 9958 16:35:45 -1864.167112 0.0142 BFGS: 9959 16:35:45 -1864.167112 0.0142 BFGS: 9960 16:35:45 -1864.167112 0.0142 BFGS: 9961 16:35:45 -1864.167112 0.0142 BFGS: 9962 16:35:45 -1864.167112 0.0142 BFGS: 9963 16:35:46 -1864.167112 0.0142 BFGS: 9964 16:35:46 -1864.167112 0.0142 BFGS: 9965 16:35:46 -1864.167112 0.0142 BFGS: 9966 16:35:46 -1864.167112 0.0142 BFGS: 9967 16:35:46 -1864.167112 0.0142 BFGS: 9968 16:35:46 -1864.167112 0.0142 BFGS: 9969 16:35:46 -1864.167112 0.0142 BFGS: 9970 16:35:46 -1864.167112 0.0142 BFGS: 9971 16:35:46 -1864.167112 0.0142 BFGS: 9972 16:35:46 -1864.167112 0.0142 BFGS: 9973 16:35:46 -1864.167112 0.0142 BFGS: 9974 16:35:46 -1864.167112 0.0142 BFGS: 9975 16:35:46 -1864.167112 0.0142 BFGS: 9976 16:35:46 -1864.167112 0.0142 BFGS: 9977 16:35:47 -1864.167112 0.0142 BFGS: 9978 16:35:47 -1864.167112 0.0142 BFGS: 9979 16:35:47 -1864.167112 0.0142 BFGS: 9980 16:35:47 -1864.167112 0.0142 BFGS: 9981 16:35:47 -1864.167112 0.0142 BFGS: 9982 16:35:47 -1864.167112 0.0142 BFGS: 9983 16:35:47 -1864.167112 0.0142 BFGS: 9984 16:35:47 -1864.167112 0.0142 BFGS: 9985 16:35:47 -1864.167112 0.0142 BFGS: 9986 16:35:47 -1864.167112 0.0142 BFGS: 9987 16:35:47 -1864.167112 0.0142 BFGS: 9988 16:35:47 -1864.167112 0.0142 BFGS: 9989 16:35:47 -1864.167112 0.0142 BFGS: 9990 16:35:47 -1864.167112 0.0142 BFGS: 9991 16:35:48 -1864.167112 0.0142 BFGS: 9992 16:35:48 -1864.167112 0.0142 BFGS: 9993 16:35:48 -1864.167112 0.0142 BFGS: 9994 16:35:48 -1864.167112 0.0142 BFGS: 9995 16:35:48 -1864.167112 0.0142 BFGS: 9996 16:35:48 -1864.167112 0.0142 BFGS: 9997 16:35:48 -1864.167112 0.0142 BFGS: 9998 16:35:48 -1864.167112 0.0142 BFGS: 9999 16:35:48 -1864.167112 0.0142 BFGS: 10000 16:35:48 -1864.167112 0.0142 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014477860058842164 eV/Angstrom Maximum stress component: 0.00021993456792076242 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 = [[0.33903945 0.82245567 0.57230725] [0.66096055 0.17754433 0.42769275] [0.51806505 0.01186555 0.67431412] [0.48193495 0.98813445 0.32568588] [0.46412419 0.4567267 0.12132775] [0.53587581 0.5432733 0.87867225] [0.1576374 0.93266162 0.97684811] [0.8423626 0.06733838 0.02315189] [0.74080862 0.69597351 0.05783829] [0.25919138 0.30402649 0.94216171] [0.58276324 0.27924113 0.14279107] [0.41723676 0.72075887 0.85720893] [0.90981745 0.95446637 0.85276677] [0.09018255 0.04553363 0.14723323] [0.04047599 0.47284398 0.45269192] [0.95952401 0.52715602 0.54730808] [0.66497631 0.44520249 0.18989932] [0.33502369 0.55479751 0.81010068] [0.40505363 0.30451143 0.05193529] [0.59494637 0.69548857 0.94806471] [0.17279395 0.52352446 0.46750913] [0.82720605 0.47647554 0.53249087] [0.24823447 0.29602356 0.69226684] [0.75176553 0.70397644 0.30773316] [0.66201891 0.63188552 0.24347284] [0.33798109 0.36811448 0.75652716] [0.09636822 0.64676705 0.51282646] [0.90363178 0.35323295 0.48717354] [0.55894827 0.75018178 0.55480908] [0.44105173 0.24981822 0.44519092] [0.39935124 0.04828852 0.41952527] [0.60064876 0.95171148 0.58047473] [0.23315707 0.38077208 0.41222137] [0.76684293 0.61922792 0.58777863] [0.47387045 0.27923792 0.11465995] [0.52612955 0.72076208 0.88534005] [0.46558952 0.16348328 0.34303521] [0.53441048 0.83651672 0.65696479] [0.57991095 0.45896594 0.14135657] [0.42008905 0.54103406 0.85864343] [0.87453287 0.10735536 0.92512444] [0.12546713 0.89264464 0.07487556] [0.80661778 0.91533296 0.9432771 ] [0.19338222 0.08466704 0.0567229 ] [0.78772203 0.97804538 0.86485707] [0.21227797 0.02195462 0.13514293] [0.77198007 0.89030543 0.05088611] [0.22801993 0.10969457 0.94911389] [0.28829504 0.25295926 0.01945683] [0.71170496 0.74704074 0.98054317] [0.78702574 0.16824373 0.8977268 ] [0.21297426 0.83175627 0.1022732 ] [0.68427311 0.5102536 0.28819913] [0.31572689 0.4897464 0.71180087] [0.21811813 0.41045535 0.7934596 ] [0.78188187 0.58954465 0.2065404 ] [0.86342479 0.59855422 0.62216515] [0.13657521 0.40144578 0.37783485] [0.22748883 0.70058652 0.52902158] [0.77251117 0.29941348 0.47097842] [0.6670425 0.8490794 0.60240574] [0.3329575 0.1509206 0.39759426] [0.46290132 0.85462759 0.59711123] [0.53709868 0.14537241 0.40288877] [0.71055196 0.59323335 0.13629218] [0.28944804 0.40676665 0.86370782] [0.95923096 0.71265893 0.44230374] [0.04076904 0.28734107 0.55769626] [0.0559153 0.68884492 0.6875834 ] [0.9440847 0.31115508 0.3124166 ] [0.1416696 0.0963734 0.81467633] [0.8583304 0.9036266 0.18532367] [0.26628738 0.72990714 0.3540211 ] [0.73371262 0.27009286 0.6459789 ] [0.80810577 0.98731775 0.44834487] [0.19189423 0.01268225 0.55165513] [0.65425379 0.4979158 0.4550117 ] [0.34574621 0.5020842 0.5449883 ] [0.62251441 0.9925913 0.7994938 ] [0.37748559 0.0074087 0.2005062 ] [0.45237342 0.4228803 0.30627545] [0.54762658 0.5771197 0.69372455] [0.53362966 0.83521885 0.41713466] [0.46637034 0.16478115 0.58286534] [0.62727802 0.40462156 0.96585221] [0.37272198 0.59537844 0.03414779] [0.44074843 0.23210595 0.81900492] [0.55925157 0.76789405 0.18099508] [0.31250474 0.80080796 0.75719533] [0.68749526 0.19919204 0.24280467] [0.23821324 0.34934556 0.19777779] [0.76178676 0.65065444 0.80222221] [0.62379348 0.01195951 0.0224873 ] [0.37620652 0.98804049 0.9775127 ] [0.84400926 0.39798934 0.04648805] [0.15599074 0.60201066 0.95351195] [0.88183685 0.93550377 0.66210907] [0.11816315 0.06449623 0.33789093] [0.01713427 0.65905836 0.19996702] [0.98286573 0.34094164 0.80003298] [0.04817884 0.22622326 0.05409371] [0.95182116 0.77377674 0.94590629]] cellpar = Cell([[10.367511993012222, -0.9186493265485135, 0.5534202138163613], [-2.0930518398935205, 6.858756298642972, -0.2810131614301569], [3.4690241451425416, -2.3875589391731293, 12.400130022243935]]) forces = [[-3.32815220e-03 6.02527025e-03 3.43794723e-05] [ 3.32815220e-03 -6.02527025e-03 -3.43794723e-05] [-3.57429580e-03 6.03895673e-03 1.87875619e-03] [ 3.57429580e-03 -6.03895673e-03 -1.87875619e-03] [ 2.95405219e-03 -2.16868992e-03 3.77586763e-03] [-2.95405219e-03 2.16868992e-03 -3.77586763e-03] [-8.09646833e-03 4.51113901e-03 -4.73796099e-03] [ 8.09646833e-03 -4.51113901e-03 4.73796099e-03] [ 1.44800356e-03 1.09735836e-03 -2.72088989e-03] [-1.44800356e-03 -1.09735836e-03 2.72088989e-03] [ 2.94225506e-03 -4.13247177e-03 2.53989881e-03] [-2.94225506e-03 4.13247177e-03 -2.53989881e-03] [-2.85381684e-03 -2.57511881e-03 -1.28059365e-03] [ 2.85381684e-03 2.57511881e-03 1.28059365e-03] [ 1.11031010e-02 5.48956326e-03 -4.43329388e-03] [-1.11031010e-02 -5.48956326e-03 4.43329388e-03] [-7.01901071e-04 -8.93252363e-04 8.12557824e-04] [ 7.01901071e-04 8.93252363e-04 -8.12557824e-04] [-5.89111428e-03 -5.28265605e-04 -4.62210960e-03] [ 5.89111428e-03 5.28265605e-04 4.62210960e-03] [ 1.00955964e-02 -6.14044404e-03 -1.56506501e-03] [-1.00955964e-02 6.14044404e-03 1.56506501e-03] [-6.31080412e-04 3.32046253e-03 5.69952871e-03] [ 6.31080412e-04 -3.32046253e-03 -5.69952871e-03] [ 5.97810119e-03 2.19918613e-03 -2.76788222e-03] [-5.97810119e-03 -2.19918613e-03 2.76788222e-03] [ 1.00288932e-03 5.39534499e-03 -4.19498654e-04] [-1.00288932e-03 -5.39534499e-03 4.19498654e-04] [ 2.31015627e-04 3.87728065e-03 1.44778601e-02] [-2.31015627e-04 -3.87728065e-03 -1.44778601e-02] [-6.33160146e-03 -1.58309528e-03 -2.83982436e-05] [ 6.33160146e-03 1.58309528e-03 2.83982436e-05] [-2.40244885e-03 -1.93094914e-03 3.81213698e-03] [ 2.40244885e-03 1.93094914e-03 -3.81213698e-03] [-5.86109710e-03 7.91446130e-03 -1.66673920e-03] [ 5.86109710e-03 -7.91446130e-03 1.66673920e-03] [ 1.69353217e-03 1.13248817e-02 9.60026085e-03] [-1.69353217e-03 -1.13248817e-02 -9.60026085e-03] [ 2.04745726e-03 4.59769167e-03 1.32741198e-03] [-2.04745726e-03 -4.59769167e-03 -1.32741198e-03] [ 7.29366158e-03 5.40702190e-03 -4.10820886e-04] [-7.29366158e-03 -5.40702190e-03 4.10820886e-04] [-2.44911790e-03 -2.08863680e-03 3.66477494e-04] [ 2.44911790e-03 2.08863680e-03 -3.66477494e-04] [-4.37982117e-03 4.58690244e-03 -8.35043714e-04] [ 4.37982117e-03 -4.58690244e-03 8.35043714e-04] [-3.66428580e-03 -4.22296481e-03 3.32835126e-03] [ 3.66428580e-03 4.22296481e-03 -3.32835126e-03] [-3.02463995e-04 1.64732543e-03 -3.47719087e-03] [ 3.02463995e-04 -1.64732543e-03 3.47719087e-03] [-7.13816383e-04 -1.06166614e-02 8.81252755e-04] [ 7.13816383e-04 1.06166614e-02 -8.81252755e-04] [-5.16750002e-03 -5.91186001e-04 -2.49410186e-03] [ 5.16750002e-03 5.91186001e-04 2.49410186e-03] [-1.38572451e-03 -1.89416609e-03 -1.07788932e-03] [ 1.38572451e-03 1.89416609e-03 1.07788932e-03] [-6.78698954e-03 -4.70630101e-03 5.65580493e-04] [ 6.78698954e-03 4.70630101e-03 -5.65580493e-04] [ 1.43724128e-03 4.38253931e-03 1.91944388e-03] [-1.43724128e-03 -4.38253931e-03 -1.91944388e-03] [-9.10718765e-03 -3.06834339e-05 -8.07709070e-04] [ 9.10718765e-03 3.06834339e-05 8.07709070e-04] [-6.02346688e-03 -3.02164305e-03 -3.55333735e-03] [ 6.02346688e-03 3.02164305e-03 3.55333735e-03] [-2.02012293e-03 3.98861372e-03 1.57546832e-03] [ 2.02012293e-03 -3.98861372e-03 -1.57546832e-03] [-5.81423383e-04 -2.73966959e-03 -6.64408037e-04] [ 5.81423383e-04 2.73966959e-03 6.64408037e-04] [-1.47134636e-03 1.04201606e-02 -2.28561747e-03] [ 1.47134636e-03 -1.04201606e-02 2.28561747e-03] [ 3.61621458e-03 -8.95083377e-04 2.39295127e-03] [-3.61621458e-03 8.95083377e-04 -2.39295127e-03] [-2.72045572e-03 1.10697839e-03 -3.10522325e-03] [ 2.72045572e-03 -1.10697839e-03 3.10522325e-03] [-5.72660133e-03 2.37961655e-04 -2.67816377e-03] [ 5.72660133e-03 -2.37961655e-04 2.67816377e-03] [-3.22397854e-03 -8.48201656e-04 1.32092684e-03] [ 3.22397854e-03 8.48201656e-04 -1.32092684e-03] [-4.23304714e-05 -2.29279020e-03 -2.99319226e-03] [ 4.23304714e-05 2.29279020e-03 2.99319226e-03] [-4.52135105e-03 -4.84429555e-03 -1.03338568e-03] [ 4.52135105e-03 4.84429555e-03 1.03338568e-03] [ 1.51870419e-03 -6.73086945e-04 -2.16381710e-03] [-1.51870419e-03 6.73086945e-04 2.16381710e-03] [ 1.78164752e-03 4.69739784e-04 2.59343496e-03] [-1.78164752e-03 -4.69739784e-04 -2.59343496e-03] [ 3.33979947e-03 -1.04744339e-03 1.02537204e-03] [-3.33979947e-03 1.04744339e-03 -1.02537204e-03] [-1.92374769e-03 -6.44928273e-03 -6.17784940e-05] [ 1.92374769e-03 6.44928273e-03 6.17784940e-05] [ 6.83110827e-04 -2.79157411e-03 -2.59457900e-04] [-6.83110827e-04 2.79157411e-03 2.59457900e-04] [ 9.53963796e-04 1.01837200e-03 -4.22812326e-03] [-9.53963796e-04 -1.01837200e-03 4.22812326e-03] [-2.64697223e-03 -1.84543259e-03 9.89050946e-04] [ 2.64697223e-03 1.84543259e-03 -9.89050946e-04] [ 4.99606285e-03 2.30289093e-03 4.31631504e-03] [-4.99606285e-03 -2.30289093e-03 -4.31631504e-03] [ 1.72375622e-03 1.91250326e-03 3.48157955e-03] [-1.72375622e-03 -1.91250326e-03 -3.48157955e-03] [ 7.66233890e-05 -1.92559397e-03 -1.61462631e-03] [-7.66233890e-05 1.92559397e-03 1.61462631e-03]] stress = [ 2.19876629e-05 1.05370987e-04 -5.86897661e-05 -2.19934568e-04 -3.46928048e-05 1.05822200e-04] energy per atom = -18.276148156214713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0