500 Lattice="28.764440271722833 0.0 0.0 0.0 28.764440271722833 0.0 0.0 0.0 28.764440271722833" Properties=species:S:1:pos:R:3:forces:R:3 energy=-660.1299318382655 stress="-0.00038928687595860277 3.326199292008071e-05 1.921094750347526e-05 3.326199292008071e-05 -0.0003994477440601563 4.960438594913034e-06 1.921094750347526e-05 4.960438594913034e-06 -0.0003802619978133857" free_energy=-660.1299318382655 pbc="F F F" Ca 0.01987551 0.02472679 0.02473795 -0.16990113 -0.16654559 -0.17296869 Ca 2.87565301 2.84673444 0.03090576 0.21512374 0.19831113 -0.35810505 Ca 2.85402823 0.04114175 2.85452616 0.27760642 -0.33576517 0.23382394 Ca 0.04384138 2.86057163 2.84795623 -0.38055954 0.21105701 0.19287214 Ca 5.78822667 0.02992843 0.00717051 -0.02437851 -0.20663130 -0.21374307 Ca 8.61578539 2.91958545 0.04793834 0.06260373 0.15925024 -0.29501646 Ca 8.61700402 0.03189239 2.83015448 0.06936367 -0.24546349 0.27079160 Ca 5.77617145 2.90802625 2.84397135 -0.04813468 0.20853883 0.35731139 Ca 11.54983489 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