element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 12:14:13 -1310.584368 1.648987 BFGS: 1 12:14:17 -1313.943690 1.150983 BFGS: 2 12:14:21 -1317.761929 1.495582 BFGS: 3 12:14:25 -1320.934909 1.631989 BFGS: 4 12:14:29 -1323.292561 1.411569 BFGS: 5 12:14:32 -1325.283162 1.111061 BFGS: 6 12:14:36 -1326.384442 0.569408 BFGS: 7 12:14:40 -1326.849330 0.359238 BFGS: 8 12:14:43 -1326.980230 0.260373 BFGS: 9 12:14:47 -1327.067331 0.257917 BFGS: 10 12:14:51 -1327.135531 0.192070 BFGS: 11 12:14:55 -1327.176992 0.160106 BFGS: 12 12:14:59 -1327.194636 0.078637 BFGS: 13 12:15:03 -1327.201903 0.065763 BFGS: 14 12:15:06 -1327.207371 0.062097 BFGS: 15 12:15:10 -1327.212747 0.069410 BFGS: 16 12:15:14 -1327.218805 0.061867 BFGS: 17 12:15:18 -1327.226811 0.087272 BFGS: 18 12:15:21 -1327.238831 0.117240 BFGS: 19 12:15:25 -1327.256205 0.129588 BFGS: 20 12:15:29 -1327.275866 0.115460 BFGS: 21 12:15:33 -1327.293836 0.085746 BFGS: 22 12:15:37 -1327.310514 0.074177 BFGS: 23 12:15:41 -1327.319871 0.054425 BFGS: 24 12:15:45 -1327.325947 0.058421 BFGS: 25 12:15:50 -1327.329391 0.049939 BFGS: 26 12:15:53 -1327.331909 0.053461 Minimization stalled after 27 steps. Maximum force component: 0.018397792076373858 eV/Angstrom Maximum stress component: 0.00490718059602411 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.11135136 0.88864864 0.1466908 ] [0.11135136 0.22270272 0.1466908 ] [0.77729728 0.88864864 0.1466908 ] [0.88864864 0.11135136 0.8533092 ] [0.22270272 0.11135136 0.8533092 ] [0.88864864 0.77729728 0.8533092 ] [0.77801803 0.22198197 0.48002413] [0.77801803 0.55603606 0.48002413] [0.44396394 0.22198197 0.48002413] [0.55531531 0.44468469 0.18664253] [0.88936939 0.44468469 0.18664253] [0.55531531 0.11063061 0.18664253] [0.44468469 0.55531531 0.81335747] [0.44468469 0.88936939 0.81335747] [0.11063061 0.55531531 0.81335747] [0.22198197 0.77801803 0.51997587] [0.55603606 0.77801803 0.51997587] [0.22198197 0.44396394 0.51997587] [0.15160445 0.84839555 0.10254307] [0.15160445 0.30320891 0.10254307] [0.69679109 0.84839555 0.10254307] [0.84839555 0.15160445 0.89745693] [0.30320891 0.15160445 0.89745693] [0.84839555 0.69679109 0.89745693] [0.81827112 0.18172888 0.4358764 ] [0.81827112 0.63654224 0.4358764 ] [0.36345776 0.18172888 0.4358764 ] [0.51506221 0.48493779 0.23079027] [0.96987558 0.48493779 0.23079027] [0.51506221 0.03012442 0.23079027] [0.48493779 0.51506221 0.76920973] [0.48493779 0.96987558 0.76920973] [0.03012442 0.51506221 0.76920973] [0.18172888 0.81827112 0.5641236 ] [0.63654224 0.81827112 0.5641236 ] [0.18172888 0.36345776 0.5641236 ] [0.69835979 0.12775468 0.15488366] [0.87224532 0.57060511 0.15488366] [0.42939489 0.30164021 0.15488366] [0.12775468 0.69835979 0.84511634] [0.57060511 0.87224532 0.84511634] [0.30164021 0.42939489 0.84511634] [0.36502646 0.46108801 0.488217 ] [0.53891199 0.90393845 0.488217 ] [0.09606155 0.63497354 0.488217 ] [0.79442135 0.03169313 0.17844967] [0.23727178 0.20557865 0.17844967] [0.96830687 0.76272822 0.17844967] [0.03169313 0.79442135 0.82155033] [0.20557865 0.23727178 0.82155033] [0.76272822 0.96830687 0.82155033] [0.46108801 0.36502646 0.511783 ] [0.90393845 0.53891199 0.511783 ] [0.63497354 0.09606155 0.511783 ] [0.30164021 0.87224532 0.84511634] [0.12775468 0.42939489 0.84511634] [0.57060511 0.69835979 0.84511634] [0.87224532 0.30164021 0.15488366] [0.42939489 0.12775468 0.15488366] [0.69835979 0.57060511 0.15488366] [0.96830687 0.20557865 0.17844967] [0.79442135 0.76272822 0.17844967] [0.23727178 0.03169313 0.17844967] [0.53891199 0.63497354 0.488217 ] [0.09606155 0.46108801 0.488217 ] [0.36502646 0.90393845 0.488217 ] [0.63497354 0.53891199 0.511783 ] [0.46108801 0.09606155 0.511783 ] [0.90393845 0.36502646 0.511783 ] [0.20557865 0.96830687 0.82155033] [0.76272822 0.79442135 0.82155033] [0.03169313 0.23727178 0.82155033] [0.60270263 0.05028531 0.10962612] [0.94971469 0.55241732 0.10962612] [0.44758268 0.39729737 0.10962612] [0.05028531 0.60270263 0.89037388] [0.55241732 0.94971469 0.89037388] [0.39729737 0.44758268 0.89037388] [0.2693693 0.38361864 0.44295945] [0.61638136 0.88575066 0.44295945] [0.11424934 0.7306307 0.44295945] [0.71695198 0.93603597 0.22370722] [0.21908399 0.28304802 0.22370722] [0.06396403 0.78091601 0.22370722] [0.93603597 0.71695198 0.77629278] [0.28304802 0.21908399 0.77629278] [0.78091601 0.06396403 0.77629278] [0.38361864 0.2693693 0.55704055] [0.88575066 0.61638136 0.55704055] [0.7306307 0.11424934 0.55704055] [0.39729737 0.94971469 0.89037388] [0.05028531 0.44758268 0.89037388] [0.55241732 0.60270263 0.89037388] [0.94971469 0.39729737 0.10962612] [0.44758268 0.05028531 0.10962612] [0.60270263 0.55241732 0.10962612] [0.06396403 0.28304802 0.22370722] [0.71695198 0.78091601 0.22370722] [0.21908399 0.93603597 0.22370722] [0.61638136 0.7306307 0.44295945] [0.11424934 0.38361864 0.44295945] [0.2693693 0.88575066 0.44295945] [0.7306307 0.61638136 0.55704055] [0.38361864 0.11424934 0.55704055] [0.88575066 0.2693693 0.55704055] [0.28304802 0.06396403 0.77629278] [0.78091601 0.71695198 0.77629278] [0.93603597 0.21908399 0.77629278] [0.61541054 0.68444514 0.08572423] [0.31555486 0.9309654 0.08572423] [0.0690346 0.38458946 0.08572423] [0.68444514 0.61541054 0.91427577] [0.9309654 0.31555486 0.91427577] [0.38458946 0.0690346 0.91427577] [0.28207721 0.01777848 0.41905757] [0.98222152 0.26429873 0.41905757] [0.73570127 0.71792279 0.41905757] [0.35111181 0.94874388 0.2476091 ] [0.59763207 0.64888819 0.2476091 ] [0.05125612 0.40236793 0.2476091 ] [0.94874388 0.35111181 0.7523909 ] [0.64888819 0.59763207 0.7523909 ] [0.40236793 0.05125612 0.7523909 ] [0.01777848 0.28207721 0.58094243] [0.26429873 0.98222152 0.58094243] [0.71792279 0.73570127 0.58094243] [0.38458946 0.31555486 0.91427577] [0.68444514 0.0690346 0.91427577] [0.9309654 0.61541054 0.91427577] [0.31555486 0.38458946 0.08572423] [0.0690346 0.68444514 0.08572423] [0.61541054 0.9309654 0.08572423] [0.05125612 0.64888819 0.2476091 ] [0.35111181 0.40236793 0.2476091 ] [0.59763207 0.94874388 0.2476091 ] [0.98222152 0.71792279 0.41905757] [0.73570127 0.01777848 0.41905757] [0.28207721 0.26429873 0.41905757] [0.71792279 0.98222152 0.58094243] [0.01777848 0.73570127 0.58094243] [0.26429873 0.28207721 0.58094243] [0.64888819 0.05125612 0.7523909 ] [0.40236793 0.35111181 0.7523909 ] [0.94874388 0.59763207 0.7523909 ] [0.47930599 0.81744218 0.05589171] [0.18255782 0.66186381 0.05589171] [0.33813619 0.52069401 0.05589171] [0.81744218 0.47930599 0.94410829] [0.66186381 0.18255782 0.94410829] [0.52069401 0.33813619 0.94410829] [0.14597266 0.15077552 0.38922504] [0.84922448 0.99519714 0.38922504] [0.00480286 0.85402734 0.38922504] [0.48410885 0.81263933 0.27744162] [0.32853048 0.51589115 0.27744162] [0.18736067 0.67146952 0.27744162] [0.81263933 0.48410885 0.72255838] [0.51589115 0.32853048 0.72255838] [0.67146952 0.18736067 0.72255838] [0.15077552 0.14597266 0.61077496] [0.99519714 0.84922448 0.61077496] [0.85402734 0.00480286 0.61077496] [0.52069401 0.18255782 0.94410829] [0.81744218 0.33813619 0.94410829] [0.66186381 0.47930599 0.94410829] [0.18255782 0.52069401 0.05589171] [0.33813619 0.81744218 0.05589171] [0.47930599 0.66186381 0.05589171] [0.18736067 0.51589115 0.27744162] [0.48410885 0.67146952 0.27744162] [0.32853048 0.81263933 0.27744162] [0.84922448 0.85402734 0.38922504] [0.00480286 0.15077552 0.38922504] [0.14597266 0.99519714 0.38922504] [0.85402734 0.84922448 0.61077496] [0.15077552 0.00480286 0.61077496] [0.99519714 0.14597266 0.61077496] [0.51589115 0.18736067 0.72255838] [0.67146952 0.48410885 0.72255838] [0.81263933 0.32853048 0.72255838]] cellpar = Cell([[9.187263233238646, 1.983989913578526e-18, 1.1123492288343559e-38], [-4.593631616619323, 7.956403351239416, 1.147378423562839e-37], [1.0069490874638459e-36, 4.7253723475352865e-37, 26.234288698137505]]) forces = [[ 9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [ 5.89239027e-19 1.13478316e-02 -1.76111065e-02] [-9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [-9.82751049e-03 5.67391582e-03 1.76111065e-02] [ 9.82751049e-03 5.67391582e-03 1.76111065e-02] [ 3.00893126e-18 -1.13478316e-02 1.76111065e-02] [ 9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [-4.00501634e-18 1.13478316e-02 -1.76111065e-02] [-9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [-9.82751049e-03 5.67391582e-03 1.76111065e-02] [ 9.82751049e-03 5.67391582e-03 1.76111065e-02] [ 1.27420779e-18 -1.13478316e-02 1.76111065e-02] [ 9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [-1.40293112e-18 1.13478316e-02 -1.76111065e-02] [-9.82751049e-03 -5.67391582e-03 -1.76111065e-02] [-9.82751049e-03 5.67391582e-03 1.76111065e-02] [ 9.82751049e-03 5.67391582e-03 1.76111065e-02] [-1.19915409e-18 -1.13478316e-02 1.76111065e-02] [ 1.37925103e-03 -7.96310955e-04 9.84184515e-03] [ 2.60185769e-19 1.59262191e-03 9.84184515e-03] [-1.37925103e-03 -7.96310955e-04 9.84184515e-03] [-1.37925103e-03 7.96310955e-04 -9.84184515e-03] [ 1.37925103e-03 7.96310955e-04 -9.84184515e-03] [-2.44095352e-19 -1.59262191e-03 -9.84184515e-03] [ 1.37925103e-03 -7.96310955e-04 9.84184515e-03] [ 3.68605986e-19 1.59262191e-03 9.84184515e-03] [-1.37925103e-03 -7.96310955e-04 9.84184515e-03] [-1.37925103e-03 7.96310955e-04 -9.84184515e-03] [ 1.37925103e-03 7.96310955e-04 -9.84184515e-03] [-1.19584718e-19 -1.59262191e-03 -9.84184515e-03] [ 1.37925103e-03 -7.96310955e-04 9.84184515e-03] [-1.29436551e-19 1.59262191e-03 9.84184515e-03] [-1.37925103e-03 -7.96310955e-04 9.84184515e-03] [-1.37925103e-03 7.96310955e-04 -9.84184515e-03] [ 1.37925103e-03 7.96310955e-04 -9.84184515e-03] [ 2.37856769e-19 -1.59262191e-03 -9.84184515e-03] [-3.00067993e-03 -7.03854191e-04 6.56039170e-04] [ 2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-3.00067993e-03 7.03854191e-04 -6.56039170e-04] [ 2.10989558e-03 2.24673795e-03 -6.56039170e-04] [-3.00067993e-03 -7.03854191e-04 6.56039170e-04] [ 2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-3.00067993e-03 7.03854191e-04 -6.56039170e-04] [ 2.10989558e-03 2.24673795e-03 -6.56039170e-04] [-3.00067993e-03 -7.03854191e-04 6.56039170e-04] [ 2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-3.00067993e-03 7.03854191e-04 -6.56039170e-04] [ 2.10989558e-03 2.24673795e-03 -6.56039170e-04] [ 3.00067993e-03 7.03854191e-04 -6.56039170e-04] [-2.10989558e-03 2.24673795e-03 -6.56039170e-04] [-8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 3.00067993e-03 -7.03854191e-04 6.56039170e-04] [-2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 3.00067993e-03 7.03854191e-04 -6.56039170e-04] [-2.10989558e-03 2.24673795e-03 -6.56039170e-04] [-8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 3.00067993e-03 -7.03854191e-04 6.56039170e-04] [-2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 3.00067993e-03 7.03854191e-04 -6.56039170e-04] [-2.10989558e-03 2.24673795e-03 -6.56039170e-04] [-8.90784355e-04 -2.95059214e-03 -6.56039170e-04] [-8.90784355e-04 2.95059214e-03 6.56039170e-04] [ 3.00067993e-03 -7.03854191e-04 6.56039170e-04] [-2.10989558e-03 -2.24673795e-03 6.56039170e-04] [ 1.44539402e-03 -1.11136636e-02 2.66755749e-04] [ 8.90201802e-03 6.80857975e-03 2.66755749e-04] [-1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.44539402e-03 1.11136636e-02 -2.66755749e-04] [ 8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [ 1.44539402e-03 -1.11136636e-02 2.66755749e-04] [ 8.90201802e-03 6.80857975e-03 2.66755749e-04] [-1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.44539402e-03 1.11136636e-02 -2.66755749e-04] [ 8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [ 1.44539402e-03 -1.11136636e-02 2.66755749e-04] [ 8.90201802e-03 6.80857975e-03 2.66755749e-04] [-1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.44539402e-03 1.11136636e-02 -2.66755749e-04] [ 8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [-1.44539402e-03 1.11136636e-02 -2.66755749e-04] [-8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [ 1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.44539402e-03 -1.11136636e-02 2.66755749e-04] [-8.90201802e-03 6.80857975e-03 2.66755749e-04] [-1.44539402e-03 1.11136636e-02 -2.66755749e-04] [-8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [ 1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.44539402e-03 -1.11136636e-02 2.66755749e-04] [-8.90201802e-03 6.80857975e-03 2.66755749e-04] [-1.44539402e-03 1.11136636e-02 -2.66755749e-04] [-8.90201802e-03 -6.80857975e-03 -2.66755749e-04] [ 1.03474120e-02 -4.30508388e-03 -2.66755749e-04] [ 1.03474120e-02 4.30508388e-03 2.66755749e-04] [-1.44539402e-03 -1.11136636e-02 2.66755749e-04] [-8.90201802e-03 6.80857975e-03 2.66755749e-04] [ 3.95996293e-03 3.36122654e-03 -1.83977921e-02] [-4.89088904e-03 1.74881522e-03 -1.83977921e-02] [ 9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [ 9.30926111e-04 5.11004177e-03 1.83977921e-02] [ 3.95996293e-03 -3.36122654e-03 1.83977921e-02] [-4.89088904e-03 -1.74881522e-03 1.83977921e-02] [ 3.95996293e-03 3.36122654e-03 -1.83977921e-02] [-4.89088904e-03 1.74881522e-03 -1.83977921e-02] [ 9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [ 9.30926111e-04 5.11004177e-03 1.83977921e-02] [ 3.95996293e-03 -3.36122654e-03 1.83977921e-02] [-4.89088904e-03 -1.74881522e-03 1.83977921e-02] [ 3.95996293e-03 3.36122654e-03 -1.83977921e-02] [-4.89088904e-03 1.74881522e-03 -1.83977921e-02] [ 9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [ 9.30926111e-04 5.11004177e-03 1.83977921e-02] [ 3.95996293e-03 -3.36122654e-03 1.83977921e-02] [-4.89088904e-03 -1.74881522e-03 1.83977921e-02] [-3.95996293e-03 -3.36122654e-03 1.83977921e-02] [ 4.89088904e-03 -1.74881522e-03 1.83977921e-02] [-9.30926111e-04 5.11004177e-03 1.83977921e-02] [-9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [-3.95996293e-03 3.36122654e-03 -1.83977921e-02] [ 4.89088904e-03 1.74881522e-03 -1.83977921e-02] [-3.95996293e-03 -3.36122654e-03 1.83977921e-02] [ 4.89088904e-03 -1.74881522e-03 1.83977921e-02] [-9.30926111e-04 5.11004177e-03 1.83977921e-02] [-9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [-3.95996293e-03 3.36122654e-03 -1.83977921e-02] [ 4.89088904e-03 1.74881522e-03 -1.83977921e-02] [-3.95996293e-03 -3.36122654e-03 1.83977921e-02] [ 4.89088904e-03 -1.74881522e-03 1.83977921e-02] [-9.30926111e-04 5.11004177e-03 1.83977921e-02] [-9.30926111e-04 -5.11004177e-03 -1.83977921e-02] [-3.95996293e-03 3.36122654e-03 -1.83977921e-02] [ 4.89088904e-03 1.74881522e-03 -1.83977921e-02] [ 8.70161148e-03 -5.74479470e-03 2.54832097e-03] [ 6.24332409e-04 1.04082139e-02 2.54832097e-03] [-9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 8.70161148e-03 5.74479470e-03 -2.54832097e-03] [ 6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [ 8.70161148e-03 -5.74479470e-03 2.54832097e-03] [ 6.24332409e-04 1.04082139e-02 2.54832097e-03] [-9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 8.70161148e-03 5.74479470e-03 -2.54832097e-03] [ 6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [ 8.70161148e-03 -5.74479470e-03 2.54832097e-03] [ 6.24332409e-04 1.04082139e-02 2.54832097e-03] [-9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 8.70161148e-03 5.74479470e-03 -2.54832097e-03] [ 6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [-8.70161148e-03 5.74479470e-03 -2.54832097e-03] [-6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [ 9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-8.70161148e-03 -5.74479470e-03 2.54832097e-03] [-6.24332409e-04 1.04082139e-02 2.54832097e-03] [-8.70161148e-03 5.74479470e-03 -2.54832097e-03] [-6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [ 9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-8.70161148e-03 -5.74479470e-03 2.54832097e-03] [-6.24332409e-04 1.04082139e-02 2.54832097e-03] [-8.70161148e-03 5.74479470e-03 -2.54832097e-03] [-6.24332409e-04 -1.04082139e-02 -2.54832097e-03] [ 9.32594389e-03 4.66341925e-03 -2.54832097e-03] [ 9.32594389e-03 -4.66341925e-03 2.54832097e-03] [-8.70161148e-03 -5.74479470e-03 2.54832097e-03] [-6.24332409e-04 1.04082139e-02 2.54832097e-03]] stress = [ 4.44212902e-03 4.44212902e-03 4.90718060e-03 -4.19275717e-38 -1.46471609e-38 7.77979703e-19] energy per atom = -6.079929198205996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0