element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a 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', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] 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', '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'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 15:15:02 -75.525760 0.2324 BFGS: 1 15:15:02 -75.552175 0.1877 BFGS: 2 15:15:02 -75.600754 0.0282 BFGS: 3 15:15:02 -75.601083 0.0267 BFGS: 4 15:15:02 -75.603321 0.0151 BFGS: 5 15:15:02 -75.603403 0.0148 BFGS: 6 15:15:02 -75.603463 0.0145 BFGS: 7 15:15:02 -75.603524 0.0144 BFGS: 8 15:15:02 -75.603585 0.0144 BFGS: 9 15:15:02 -75.603630 0.0145 BFGS: 10 15:15:02 -75.603685 0.0146 BFGS: 11 15:15:02 -75.603783 0.0147 BFGS: 12 15:15:02 -75.603957 0.0138 BFGS: 13 15:15:02 -75.604199 0.0175 BFGS: 14 15:15:02 -75.604439 0.0187 BFGS: 15 15:15:02 -75.604613 0.0212 BFGS: 16 15:15:02 -75.604729 0.0173 BFGS: 17 15:15:02 -75.604810 0.0099 BFGS: 18 15:15:02 -75.604869 0.0106 BFGS: 19 15:15:03 -75.604923 0.0142 BFGS: 20 15:15:03 -75.604997 0.0170 BFGS: 21 15:15:03 -75.605110 0.0178 BFGS: 22 15:15:03 -75.605245 0.0150 BFGS: 23 15:15:03 -75.605350 0.0127 BFGS: 24 15:15:03 -75.605413 0.0112 BFGS: 25 15:15:03 -75.605467 0.0115 BFGS: 26 15:15:03 -75.605535 0.0113 BFGS: 27 15:15:03 -75.605600 0.0081 BFGS: 28 15:15:03 -75.605640 0.0068 BFGS: 29 15:15:03 -75.605661 0.0065 BFGS: 30 15:15:03 -75.605679 0.0063 BFGS: 31 15:15:03 -75.605700 0.0067 BFGS: 32 15:15:03 -75.605722 0.0068 BFGS: 33 15:15:03 -75.605742 0.0079 BFGS: 34 15:15:03 -75.605763 0.0080 BFGS: 35 15:15:03 -75.605788 0.0061 BFGS: 36 15:15:03 -75.605809 0.0051 BFGS: 37 15:15:03 -75.605820 0.0045 BFGS: 38 15:15:03 -75.605826 0.0044 BFGS: 39 15:15:03 -75.605832 0.0033 BFGS: 40 15:15:03 -75.605839 0.0032 BFGS: 41 15:15:03 -75.605846 0.0033 BFGS: 42 15:15:03 -75.605850 0.0034 BFGS: 43 15:15:03 -75.605854 0.0035 BFGS: 44 15:15:03 -75.605861 0.0033 BFGS: 45 15:15:03 -75.605869 0.0033 BFGS: 46 15:15:03 -75.605876 0.0038 BFGS: 47 15:15:03 -75.605881 0.0037 BFGS: 48 15:15:03 -75.605885 0.0032 BFGS: 49 15:15:03 -75.605889 0.0025 BFGS: 50 15:15:03 -75.605893 0.0023 BFGS: 51 15:15:03 -75.605896 0.0022 BFGS: 52 15:15:03 -75.605899 0.0023 BFGS: 53 15:15:03 -75.605901 0.0021 BFGS: 54 15:15:03 -75.605904 0.0022 BFGS: 55 15:15:03 -75.605908 0.0026 BFGS: 56 15:15:03 -75.605911 0.0027 BFGS: 57 15:15:03 -75.605913 0.0021 BFGS: 58 15:15:03 -75.605917 0.0021 BFGS: 59 15:15:03 -75.605920 0.0023 BFGS: 60 15:15:03 -75.605923 0.0020 BFGS: 61 15:15:03 -75.605925 0.0018 BFGS: 62 15:15:03 -75.605927 0.0015 BFGS: 63 15:15:03 -75.605928 0.0014 BFGS: 64 15:15:03 -75.605930 0.0015 BFGS: 65 15:15:03 -75.605931 0.0017 BFGS: 66 15:15:03 -75.605932 0.0016 BFGS: 67 15:15:03 -75.605934 0.0014 BFGS: 68 15:15:03 -75.605935 0.0014 BFGS: 69 15:15:03 -75.605936 0.0015 BFGS: 70 15:15:03 -75.605937 0.0015 BFGS: 71 15:15:03 -75.605938 0.0013 BFGS: 72 15:15:03 -75.605939 0.0011 BFGS: 73 15:15:03 -75.605940 0.0012 BFGS: 74 15:15:03 -75.605941 0.0013 BFGS: 75 15:15:03 -75.605941 0.0013 BFGS: 76 15:15:03 -75.605942 0.0012 BFGS: 77 15:15:03 -75.605943 0.0012 BFGS: 78 15:15:03 -75.605944 0.0012 BFGS: 79 15:15:03 -75.605945 0.0013 BFGS: 80 15:15:03 -75.605946 0.0013 BFGS: 81 15:15:03 -75.605946 0.0012 BFGS: 82 15:15:03 -75.605947 0.0011 BFGS: 83 15:15:03 -75.605948 0.0010 BFGS: 84 15:15:03 -75.605949 0.0011 BFGS: 85 15:15:03 -75.605949 0.0012 BFGS: 86 15:15:03 -75.605950 0.0013 BFGS: 87 15:15:03 -75.605951 0.0014 BFGS: 88 15:15:03 -75.605953 0.0017 BFGS: 89 15:15:03 -75.605955 0.0020 BFGS: 90 15:15:03 -75.605956 0.0017 BFGS: 91 15:15:03 -75.605957 0.0015 BFGS: 92 15:15:03 -75.605958 0.0012 BFGS: 93 15:15:03 -75.605959 0.0011 BFGS: 94 15:15:03 -75.605960 0.0014 BFGS: 95 15:15:03 -75.605961 0.0016 BFGS: 96 15:15:03 -75.605962 0.0017 BFGS: 97 15:15:03 -75.605964 0.0018 BFGS: 98 15:15:03 -75.605966 0.0017 BFGS: 99 15:15:03 -75.605967 0.0017 BFGS: 100 15:15:03 -75.605969 0.0018 BFGS: 101 15:15:03 -75.605970 0.0017 BFGS: 102 15:15:03 -75.605972 0.0018 BFGS: 103 15:15:03 -75.605975 0.0023 BFGS: 104 15:15:03 -75.605978 0.0028 BFGS: 105 15:15:03 -75.605981 0.0026 BFGS: 106 15:15:03 -75.605984 0.0029 BFGS: 107 15:15:03 -75.605988 0.0031 BFGS: 108 15:15:03 -75.605993 0.0028 BFGS: 109 15:15:03 -75.605997 0.0028 BFGS: 110 15:15:03 -75.606001 0.0030 BFGS: 111 15:15:03 -75.606004 0.0026 BFGS: 112 15:15:03 -75.606008 0.0022 BFGS: 113 15:15:03 -75.606011 0.0028 BFGS: 114 15:15:03 -75.606015 0.0029 BFGS: 115 15:15:03 -75.606018 0.0027 BFGS: 116 15:15:03 -75.606022 0.0022 BFGS: 117 15:15:03 -75.606027 0.0028 BFGS: 118 15:15:03 -75.606031 0.0029 BFGS: 119 15:15:03 -75.606035 0.0027 BFGS: 120 15:15:03 -75.606040 0.0029 BFGS: 121 15:15:03 -75.606045 0.0027 BFGS: 122 15:15:04 -75.606050 0.0034 BFGS: 123 15:15:04 -75.606054 0.0030 BFGS: 124 15:15:04 -75.606056 0.0022 BFGS: 125 15:15:04 -75.606059 0.0021 BFGS: 126 15:15:04 -75.606063 0.0019 BFGS: 127 15:15:04 -75.606065 0.0022 BFGS: 128 15:15:04 -75.606068 0.0022 BFGS: 129 15:15:04 -75.606069 0.0021 BFGS: 130 15:15:04 -75.606072 0.0021 BFGS: 131 15:15:04 -75.606076 0.0021 BFGS: 132 15:15:04 -75.606079 0.0021 BFGS: 133 15:15:04 -75.606081 0.0019 BFGS: 134 15:15:04 -75.606083 0.0018 BFGS: 135 15:15:04 -75.606085 0.0019 BFGS: 136 15:15:04 -75.606088 0.0017 BFGS: 137 15:15:04 -75.606090 0.0017 BFGS: 138 15:15:04 -75.606091 0.0016 BFGS: 139 15:15:04 -75.606092 0.0014 BFGS: 140 15:15:04 -75.606094 0.0015 BFGS: 141 15:15:04 -75.606096 0.0017 BFGS: 142 15:15:04 -75.606098 0.0018 BFGS: 143 15:15:04 -75.606099 0.0016 BFGS: 144 15:15:04 -75.606100 0.0016 BFGS: 145 15:15:04 -75.606101 0.0013 BFGS: 146 15:15:04 -75.606102 0.0011 BFGS: 147 15:15:04 -75.606103 0.0010 BFGS: 148 15:15:04 -75.606104 0.0008 BFGS: 149 15:15:04 -75.606104 0.0008 BFGS: 150 15:15:04 -75.606104 0.0008 BFGS: 151 15:15:04 -75.606105 0.0008 BFGS: 152 15:15:04 -75.606105 0.0008 BFGS: 153 15:15:04 -75.606105 0.0008 BFGS: 154 15:15:04 -75.606106 0.0008 BFGS: 155 15:15:04 -75.606106 0.0008 BFGS: 156 15:15:04 -75.606107 0.0010 BFGS: 157 15:15:04 -75.606107 0.0009 BFGS: 158 15:15:04 -75.606107 0.0008 BFGS: 159 15:15:04 -75.606108 0.0008 BFGS: 160 15:15:04 -75.606108 0.0008 BFGS: 161 15:15:04 -75.606108 0.0009 BFGS: 162 15:15:04 -75.606109 0.0010 BFGS: 163 15:15:04 -75.606109 0.0011 BFGS: 164 15:15:04 -75.606110 0.0012 BFGS: 165 15:15:04 -75.606111 0.0014 BFGS: 166 15:15:04 -75.606112 0.0015 BFGS: 167 15:15:04 -75.606114 0.0018 BFGS: 168 15:15:04 -75.606115 0.0017 BFGS: 169 15:15:04 -75.606116 0.0014 BFGS: 170 15:15:04 -75.606117 0.0015 BFGS: 171 15:15:04 -75.606119 0.0015 BFGS: 172 15:15:04 -75.606120 0.0016 BFGS: 173 15:15:04 -75.606120 0.0015 BFGS: 174 15:15:04 -75.606122 0.0013 BFGS: 175 15:15:04 -75.606123 0.0014 BFGS: 176 15:15:04 -75.606124 0.0014 BFGS: 177 15:15:04 -75.606126 0.0014 BFGS: 178 15:15:04 -75.606127 0.0014 BFGS: 179 15:15:04 -75.606128 0.0013 BFGS: 180 15:15:04 -75.606129 0.0013 BFGS: 181 15:15:04 -75.606130 0.0012 BFGS: 182 15:15:04 -75.606130 0.0013 BFGS: 183 15:15:04 -75.606131 0.0012 BFGS: 184 15:15:04 -75.606132 0.0009 BFGS: 185 15:15:04 -75.606132 0.0008 BFGS: 186 15:15:04 -75.606133 0.0007 BFGS: 187 15:15:04 -75.606133 0.0007 BFGS: 188 15:15:04 -75.606133 0.0007 BFGS: 189 15:15:04 -75.606133 0.0005 BFGS: 190 15:15:04 -75.606134 0.0005 BFGS: 191 15:15:04 -75.606134 0.0004 BFGS: 192 15:15:04 -75.606134 0.0003 BFGS: 193 15:15:04 -75.606134 0.0003 BFGS: 194 15:15:04 -75.606134 0.0003 BFGS: 195 15:15:04 -75.606134 0.0003 BFGS: 196 15:15:04 -75.606134 0.0002 BFGS: 197 15:15:04 -75.606134 0.0002 BFGS: 198 15:15:04 -75.606134 0.0002 BFGS: 199 15:15:04 -75.606134 0.0002 BFGS: 200 15:15:04 -75.606134 0.0002 BFGS: 201 15:15:04 -75.606134 0.0002 BFGS: 202 15:15:04 -75.606134 0.0002 BFGS: 203 15:15:04 -75.606134 0.0002 BFGS: 204 15:15:04 -75.606134 0.0002 BFGS: 205 15:15:04 -75.606134 0.0002 BFGS: 206 15:15:04 -75.606134 0.0002 BFGS: 207 15:15:04 -75.606134 0.0002 BFGS: 208 15:15:04 -75.606134 0.0002 BFGS: 209 15:15:04 -75.606134 0.0002 BFGS: 210 15:15:04 -75.606134 0.0001 BFGS: 211 15:15:04 -75.606134 0.0001 BFGS: 212 15:15:04 -75.606134 0.0002 BFGS: 213 15:15:04 -75.606134 0.0002 BFGS: 214 15:15:04 -75.606134 0.0002 BFGS: 215 15:15:04 -75.606134 0.0001 BFGS: 216 15:15:04 -75.606134 0.0001 BFGS: 217 15:15:04 -75.606134 0.0001 BFGS: 218 15:15:04 -75.606134 0.0001 BFGS: 219 15:15:04 -75.606134 0.0001 BFGS: 220 15:15:04 -75.606134 0.0001 BFGS: 221 15:15:04 -75.606134 0.0001 BFGS: 222 15:15:04 -75.606134 0.0002 BFGS: 223 15:15:04 -75.606134 0.0002 BFGS: 224 15:15:04 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-75.606135 0.0000 BFGS: 1034 15:15:14 -75.606135 0.0000 BFGS: 1035 15:15:14 -75.606135 0.0000 BFGS: 1036 15:15:14 -75.606135 0.0000 BFGS: 1037 15:15:14 -75.606135 0.0000 BFGS: 1038 15:15:14 -75.606135 0.0000 BFGS: 1039 15:15:14 -75.606135 0.0000 BFGS: 1040 15:15:14 -75.606135 0.0000 BFGS: 1041 15:15:14 -75.606135 0.0000 BFGS: 1042 15:15:14 -75.606135 0.0000 BFGS: 1043 15:15:14 -75.606135 0.0000 BFGS: 1044 15:15:14 -75.606135 0.0000 BFGS: 1045 15:15:14 -75.606135 0.0000 BFGS: 1046 15:15:14 -75.606135 0.0000 BFGS: 1047 15:15:14 -75.606135 0.0000 BFGS: 1048 15:15:14 -75.606135 0.0000 BFGS: 1049 15:15:14 -75.606135 0.0000 BFGS: 1050 15:15:14 -75.606135 0.0000 BFGS: 1051 15:15:14 -75.606135 0.0000 BFGS: 1052 15:15:14 -75.606135 0.0000 BFGS: 1053 15:15:14 -75.606135 0.0000 BFGS: 1054 15:15:14 -75.606135 0.0000 BFGS: 1055 15:15:14 -75.606135 0.0000 BFGS: 1056 15:15:14 -75.606135 0.0000 BFGS: 1057 15:15:14 -75.606135 0.0000 BFGS: 1058 15:15:14 -75.606135 0.0000 BFGS: 1059 15:15:14 -75.606135 0.0000 BFGS: 1060 15:15:14 -75.606135 0.0000 BFGS: 1061 15:15:15 -75.606135 0.0000 BFGS: 1062 15:15:15 -75.606135 0.0000 BFGS: 1063 15:15:15 -75.606135 0.0000 BFGS: 1064 15:15:15 -75.606135 0.0000 BFGS: 1065 15:15:15 -75.606135 0.0000 BFGS: 1066 15:15:15 -75.606135 0.0000 BFGS: 1067 15:15:15 -75.606135 0.0000 BFGS: 1068 15:15:15 -75.606135 0.0000 BFGS: 1069 15:15:15 -75.606135 0.0000 BFGS: 1070 15:15:15 -75.606135 0.0000 BFGS: 1071 15:15:15 -75.606135 0.0000 BFGS: 1072 15:15:15 -75.606135 0.0000 BFGS: 1073 15:15:15 -75.606135 0.0000 BFGS: 1074 15:15:15 -75.606135 0.0000 BFGS: 1075 15:15:15 -75.606135 0.0000 BFGS: 1076 15:15:15 -75.606135 0.0000 BFGS: 1077 15:15:15 -75.606135 0.0000 BFGS: 1078 15:15:15 -75.606135 0.0000 BFGS: 1079 15:15:15 -75.606135 0.0000 BFGS: 1080 15:15:15 -75.606135 0.0000 BFGS: 1081 15:15:15 -75.606135 0.0000 BFGS: 1082 15:15:15 -75.606135 0.0000 BFGS: 1083 15:15:15 -75.606135 0.0000 BFGS: 1084 15:15:15 -75.606135 0.0000 BFGS: 1085 15:15:15 -75.606135 0.0000 BFGS: 1086 15:15:15 -75.606135 0.0000 BFGS: 1087 15:15:15 -75.606135 0.0000 BFGS: 1088 15:15:15 -75.606135 0.0000 BFGS: 1089 15:15:15 -75.606135 0.0000 BFGS: 1090 15:15:15 -75.606135 0.0000 BFGS: 1091 15:15:15 -75.606135 0.0000 BFGS: 1092 15:15:15 -75.606135 0.0000 BFGS: 1093 15:15:15 -75.606135 0.0000 BFGS: 1094 15:15:15 -75.606135 0.0000 BFGS: 1095 15:15:15 -75.606135 0.0000 BFGS: 1096 15:15:15 -75.606135 0.0000 BFGS: 1097 15:15:15 -75.606135 0.0000 BFGS: 1098 15:15:15 -75.606135 0.0000 BFGS: 1099 15:15:15 -75.606135 0.0000 BFGS: 1100 15:15:15 -75.606135 0.0000 BFGS: 1101 15:15:15 -75.606135 0.0000 BFGS: 1102 15:15:15 -75.606135 0.0000 BFGS: 1103 15:15:15 -75.606135 0.0000 BFGS: 1104 15:15:15 -75.606135 0.0000 BFGS: 1105 15:15:15 -75.606135 0.0000 BFGS: 1106 15:15:15 -75.606135 0.0000 BFGS: 1107 15:15:15 -75.606135 0.0000 BFGS: 1108 15:15:15 -75.606135 0.0000 BFGS: 1109 15:15:15 -75.606135 0.0000 BFGS: 1110 15:15:15 -75.606135 0.0000 BFGS: 1111 15:15:15 -75.606135 0.0000 BFGS: 1112 15:15:15 -75.606135 0.0000 BFGS: 1113 15:15:15 -75.606135 0.0000 BFGS: 1114 15:15:15 -75.606135 0.0000 BFGS: 1115 15:15:15 -75.606135 0.0000 BFGS: 1116 15:15:15 -75.606135 0.0000 BFGS: 1117 15:15:15 -75.606135 0.0000 BFGS: 1118 15:15:15 -75.606135 0.0000 BFGS: 1119 15:15:15 -75.606135 0.0000 BFGS: 1120 15:15:15 -75.606135 0.0000 BFGS: 1121 15:15:15 -75.606135 0.0000 BFGS: 1122 15:15:15 -75.606135 0.0000 BFGS: 1123 15:15:15 -75.606135 0.0000 BFGS: 1124 15:15:15 -75.606135 0.0000 BFGS: 1125 15:15:15 -75.606135 0.0000 BFGS: 1126 15:15:15 -75.606135 0.0000 Minimization converged after 1126 steps. Maximum force component: 4.4424463629576383e-10 eV/Angstrom Maximum stress component: 6.269578320000151e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.16904117 0.1483901 0.33000674] [0.50237451 0.97152835 0.49667341] [0.16904117 0.63819502 0.83000674] [0.83890807 0.81185654 0.16334007] [0.50557473 0.47852321 0.49667341] [0.1722414 0.14518988 0.83000674] [0.32871298 0.81505677 0.16334007] [0.99537965 0.48172344 0.49667341] [0.66204631 0.1483901 0.83000674] [0.5078482 0.48028345 0.741529 ] [0.83570784 0.81505677 0.66334007] [0.50237451 0.48172344 0.99667341] [0.1722414 0.63819502 0.33000674] [0.83890807 0.30486168 0.66334007] [0.50557474 0.97152835 0.99667341] [0.66204631 0.14518988 0.33000674] [0.32871298 0.81185654 0.66334007] [0.99537965 0.47852321 0.99667341] [0.5078482 0.96749465 0.241529 ] [0.83570784 0.30486168 0.16334007] [0.84118153 0.81361679 0.40819567] [0.17451486 0.14695012 0.07486234] [0.32467928 0.81733023 0.40819567] [0.99134594 0.4839969 0.741529 ] [0.65801261 0.15066357 0.07486234] [0.83746808 0.30082798 0.40819567] [0.50413475 0.96749464 0.741529 ] [0.17080142 0.63416131 0.07486234] [0.83746808 0.81733023 0.90819567] [0.50413475 0.4839969 0.241529 ] [0.65801261 0.14695012 0.57486234] [0.32467927 0.81361679 0.90819567] [0.99134594 0.48028345 0.241529 ] [0.17451486 0.63416131 0.57486234] [0.84118153 0.30082798 0.90819567] [0.17080142 0.15066357 0.57486234] [0.2941567 0.01947515 0.45190315] [0.96082337 0.68614182 0.78523648] [0.62749004 0.35280848 0.11856981] [0.66584574 0.27030541 0.45190315] [0.3325124 0.93697207 0.78523648] [0.99917907 0.60363874 0.11856981] [0.04332645 0.64199444 0.45190315] [0.70999311 0.30866111 0.78523648] [0.37665978 0.97532777 0.11856981] [0.3325124 0.68614182 0.28523648] [0.66584574 0.01947515 0.95190315] [0.99917907 0.35280848 0.61856981] [0.70999311 0.93697207 0.28523648] [0.04332645 0.27030541 0.95190315] [0.37665978 0.60363874 0.61856981] [0.96082337 0.30866111 0.28523648] [0.2941567 0.64199444 0.95190315] [0.62749004 0.97532777 0.61856981]] cellpar = Cell([[8.332883425137155, 0.0010692578865613097, -0.004675176820998366], [4.165515833201925, 7.217024473640273, -0.0021457023918132743], [0.005833317261259547, -0.0002756937027412368, 10.397029252382913]]) forces = [[ 1.30544231e-10 1.19084010e-10 -1.30480760e-13] [ 1.98282792e-11 1.55625920e-10 7.36711962e-11] [-2.64565921e-11 3.26794804e-10 6.90505823e-11] [ 7.64192269e-11 -1.59727204e-10 4.59046317e-11] [ 4.88805553e-12 -1.83382870e-10 -4.56727127e-12] [ 6.06635114e-11 -1.54320557e-10 2.96591493e-11] [-3.44073714e-10 1.92775073e-12 -1.18532817e-10] [-4.44244636e-10 1.19413863e-10 -6.61477059e-11] [-3.31669271e-10 -1.71936551e-11 -9.01650257e-11] [-1.94002836e-10 -2.10991421e-10 3.37286978e-12] [ 1.28043468e-10 1.00796563e-10 -3.09934725e-12] [ 1.25001917e-10 1.05119227e-10 -2.64088861e-11] [-1.41128577e-10 -7.44431651e-11 -9.46948317e-11] [-1.76573034e-10 -8.41499736e-11 -7.16944708e-11] [-1.71213015e-10 1.86597100e-11 -7.52599803e-11] [ 9.67942974e-11 -1.88121470e-10 6.06723413e-11] [ 1.29927414e-10 -2.60289864e-10 2.94251877e-11] [ 2.29267423e-10 -2.73572089e-10 1.49268477e-10] [-1.07988723e-11 -2.97452351e-10 -7.26712024e-11] [ 3.50313077e-11 3.27307190e-10 6.28698883e-11] [-1.24074975e-11 -6.94720020e-11 2.84796241e-11] [-1.95119015e-10 -1.95442588e-10 4.52275492e-11] [-1.17514522e-10 1.79976554e-10 -1.09495211e-10] [-1.57120557e-10 2.51548599e-10 -6.22730747e-11] [-1.04467600e-10 2.16012724e-10 -9.07568419e-11] [ 1.59472545e-10 6.45856802e-11 5.77615299e-11] [ 1.84100239e-10 6.20264233e-11 4.34501763e-11] [ 2.03284242e-10 1.30786890e-10 8.08418665e-11] [-9.09695142e-11 1.75282199e-10 -1.38153861e-11] [ 1.60793810e-11 1.72700365e-10 -5.63679917e-11] [ 3.34189808e-10 -4.40031432e-11 8.16181902e-11] [ 3.63049911e-10 -1.75258116e-11 8.05185408e-11] [ 3.73658765e-10 -2.62230297e-11 1.58124032e-10] [-6.16228833e-11 -2.67066512e-10 -9.16529151e-11] [-4.47379277e-11 -2.61820571e-10 -4.03622146e-11] [ 5.77651941e-11 2.56858611e-10 -1.63451020e-11] [-4.93837059e-11 1.88979400e-10 -3.41122239e-11] [-7.98575798e-11 2.12032912e-10 6.44106619e-12] [-5.40213769e-11 2.36498429e-10 -7.10168405e-11] [ 1.08894280e-10 -7.63764390e-11 1.41642426e-10] [ 1.12456253e-10 -6.36130760e-11 8.18623914e-11] [ 1.99427304e-10 -4.86274545e-11 1.66016291e-10] [-1.98196346e-10 -3.67986016e-11 -9.48282933e-11] [-2.09839068e-10 -1.07539172e-10 -8.94221485e-11] [-2.00537502e-10 -1.09561367e-10 -1.00513807e-10] [-9.87248932e-11 7.85025796e-11 -1.80944798e-10] [-1.56149449e-10 8.87711067e-11 -1.25232983e-10] [-1.43218442e-10 8.85958453e-11 -1.16638462e-10] [ 4.96147912e-11 -2.06712702e-10 5.64013149e-11] [ 6.00129995e-11 -2.21868409e-10 3.46833426e-11] [ 1.99178362e-11 -2.59924518e-10 2.83907625e-11] [ 1.90271419e-10 8.17660192e-11 1.42239352e-10] [ 1.78807898e-10 9.48849215e-11 7.67311879e-11] [ 1.66633139e-10 6.16813115e-11 8.28248857e-11]] stress = [ 6.26957832e-10 -6.19601484e-10 -9.78530792e-12 3.03785422e-10 2.60502286e-10 5.19013001e-10] energy per atom = -1.400113602241437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.