{ "1": { "numbers": [ 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 41, 41, 41, 41, 41, 41 ], "positions": [ [ -1.826620000690294, -1.7499100001582883, -4.617709999877064 ], [ -0.9344700002347655, 1.614794272821385e-17, -1.3444300001104321 ], [ -5.0855100001906814, -3.4259100006521543, -4.5529200002305465 ], [ -4.26016999977376, -1.7764000002864007, -1.7393200002807927 ], [ -8.175590000285156, -5.582700000605831, -4.474390000114757 ], [ -1.826620000690294, 1.7499100001582881, -4.617709999877064 ], [ -7.185479999683936, -3.4293300003908027, -1.680910000120429 ], [ -10.268850000039848, -5.5826999997037055, -1.4382800001771239 ], [ -5.151629999909248, 4.1130976723184174e-17, -4.410930000117794 ], [ -4.26016999977376, 1.7764000002864007, -1.7393200002807927 ], [ -7.99066000012954, -1.7439100000628631, -4.4860200002332915 ], [ -7.0841499993271855, 1.763022622360438e-16, -1.7959699999453822 ], [ -11.258950000287877, -3.4293299994886763, -4.231759999738103 ], [ -5.085510000190681, 3.425910000652155, -4.5529200002305465 ], [ -10.45377999926966, -1.743910000062863, -1.426650000060036 ], [ -7.99066000012954, 1.7439100000628631, -4.4860200002332915 ], [ -13.358930000134325, -3.425909999750028, -1.3597500000613347 ], [ -7.185479999683936, 3.4293300003908027, -1.680910000120429 ], [ -11.36029000007918, -1.570343218680478e-16, -4.116699999753787 ], [ -10.453779999269662, 1.7439100000628633, -1.426650000060036 ], [ -14.18426999962544, -1.776400000286401, -4.173350000012534 ], [ -13.29280999948995, 3.4828337462397485e-17, -1.501740000175533 ], [ -8.175590000285156, 5.582700000605831, -4.474390000114757 ], [ -11.258950000287877, 3.429329999488676, -4.231759999738103 ], [ -16.617810000207324, -1.749910000158289, -1.2949599999800239 ], [ -10.268850000039848, 5.5826999997037055, -1.4382800001771239 ], [ -14.18426999962544, 1.7764000002864009, -4.173350000012534 ], [ -13.358930000134324, 3.425909999750028, -1.3597500000613347 ], [ -17.509969999164436, -2.378234272941881e-16, -4.568240000182895 ], [ -16.617810000207324, 1.7499100001582888, -1.2949599999800239 ], [ -9.258050000130492, -7.020669999817408, 0.0144499984394 ], [ -6.129140000038867, -1.998999999767119, -3.1118899997105625 ], [ -6.129140000038868, 1.9989999997671197, -3.1118899997105625 ], [ -12.315299999367499, -1.9989999997671195, -2.800779999988607 ], [ -12.3152999993675, 1.9989999997671193, -2.800779999988607 ], [ -9.258050000130492, 7.020669999817408, 0.0144499984394 ] ], "cell": [ [ 0.071666, 0.0, -5.94157 ], [ -9.258051, -9.021261, 0.01445 ], [ -9.258051, 9.021261, 0.01445 ] ], "pbc": [ true, true, true ], "energy": -162.20891959428897, "forces": [ [ 0.16616270823652154, -0.03861928040691847, -0.12117583903988505 ], [ 0.09897508133291119, 0.0, 0.16814634445671164 ], [ -0.09289507740879352, 0.11233753335464436, 0.1395636620772285 ], [ -0.16793072929989583, -0.011233991666875115, -0.11726677075496728 ], [ -0.09275220738332347, -0.13262473313573586, -0.14620078455034033 ], [ 0.16616270823652154, 0.03861928040691847, -0.12117583903988505 ], [ 0.09837096604323056, 0.13055471161660784, -0.13581717139684304 ], [ 0.09277911121069048, -0.13264731172195635, 0.14621769640578897 ], [ -0.08573646821549509, 0.0, 0.09942773525581293 ], [ -0.16793072929989583, 0.011233991666875115, -0.11726677075496728 ], [ 0.1454125716879596, -0.036496766872525226, 0.11308121215797164 ], [ 0.0761480962193262, 0.0, -0.1089509232429995 ], [ -0.09841780303647174, 0.13059350372375722, 0.1358527912800358 ], [ -0.09289507740879352, -0.11233753335464436, 0.1395636620772285 ], [ -0.1454151447678101, -0.036494366578951117, -0.11307940084416428 ], [ 0.1454125716879596, 0.036496766872525226, 0.11308121215797164 ], [ 0.09290007428284507, 0.11233930772379677, -0.1395686786123928 ], [ 0.09837096604323056, -0.13055471161660784, -0.13581717139684304 ], [ -0.07615112600044306, 0.0, 0.1089527013671989 ], [ -0.1454151447678101, 0.036494366578951117, -0.11307940084416428 ], [ 0.16794037231546954, -0.011240245018050415, 0.11726581118979992 ], [ 0.08574229301962472, 0.0, -0.09943162471837982 ], [ -0.09275220738332347, 0.13262473313573586, -0.14620078455034033 ], [ -0.09841780303647174, -0.13059350372375722, 0.1358527912800358 ], [ -0.16620212385717612, -0.038622912891213404, 0.12119532639569297 ], [ 0.09277911121069048, 0.13264731172195635, 0.14621769640578897 ], [ 0.16794037231546954, 0.011240245018050415, 0.11726581118979992 ], [ 0.09290007428284507, -0.11233930772379677, -0.1395686786123928 ], [ -0.09894918194247859, 0.0, -0.16814590781144395 ], [ -0.16620212385717612, 0.038622912891213404, 0.12119532639569297 ], [ -3.071718660647723e-06, -0.06479722108757022, -3.6064498043187365e-05 ], [ 0.014747871180869768, 0.014389572381590615, 0.02294431697891819 ], [ 0.014747871180869768, -0.014389572381590615, 0.02294431697891819 ], [ -0.014711911671417737, 0.014356268445262756, -0.022975269449131964 ], [ -0.014711911671417737, -0.014356268445262756, -0.022975269449131964 ], [ -3.071718660647723e-06, 0.06479722108757022, -3.6064498043187365e-05 ] ], "stress": [ -0.0024446276564967116, -0.0020227630642162295, -0.0018497859562276741, 1.8227573503135704e-21, 0.00012117649076999662, 0.0 ] } }