30
Lattice="7.094070000000001 -4.095763 -4.865213000000001 -7.094069999999999 -4.095763000000002 -4.865213000000002 -2.431175382074429e-16 8.191526 -4.865213" Properties=species:S:1:pos:R:3:forces:R:3 energy=-96.85644452252184 stress="-0.0026891466863906135 -1.5554196056009133e-19 3.1108392112018265e-19 -1.5554196056009133e-19 -0.002688532053000762 -2.2410895880752992e-08 3.1108392112018265e-19 -2.2410895880752992e-08 -0.004264915201104809" dipole="2.0731927664439498e-13 -5.399718748920413e-09 1.7797138653316e-05" free_energy=-96.85644990647734 pbc="T T T"
Cu       3.51085000      -2.02699000      -4.04486000       0.00970427      -0.00560454      -0.06819922
Cu      -3.51085000      -2.02699000      -4.04486000      -0.00970427      -0.00560454      -0.06819922
Cu       0.00000000      -4.05398000     -10.55078000      -0.00000000      -0.01118298       0.06822211
Cu       0.00000000       4.05398000      -4.04486000       0.00000000       0.01119560      -0.06821197
Cu       3.51085000       2.02699000     -10.55078000       0.00969334       0.00559823       0.06820936
Cu      -3.51085000       2.02699000     -10.55078000      -0.00969334       0.00559823       0.06820936
I        2.48560000      -4.30518000      -7.29782000      -0.03703530       0.06414565       0.00000585
I       -2.48560000      -4.30518000      -7.29782000       0.03703530       0.06414565       0.00000585
I        4.97120000       0.00000000      -7.29782000      -0.07409349       0.00000265       0.00000414
I       -4.97120000       0.00000000      -7.29782000       0.07409349       0.00000265       0.00000414
I        2.48560000       4.30518000      -7.29782000      -0.03703071      -0.06414830       0.00000243
I       -2.48560000       4.30518000      -7.29782000       0.03703071      -0.06414830       0.00000243
Se       5.22980000      -3.01942000      -5.43770000       0.00981884      -0.00573424       0.00987701
Se      -5.22980000      -3.01942000      -5.43770000      -0.00981884      -0.00573424       0.00987701
Se       0.00000000      -2.16782000      -4.43643000      -0.00000000       0.02247971      -0.00031537
Se       0.00000000      -6.03885000      -9.15794000       0.00000000      -0.01134264      -0.00983400
Se       1.84350000      -1.06435000      -5.51545000      -0.02604366       0.01508110       0.03666232
Se      -1.84350000      -1.06435000      -5.51545000       0.02604366       0.01508110       0.03666232
Se       1.87739000       1.08391000      -4.43643000      -0.01950173      -0.01126627      -0.00035369
Se      -1.87739000       1.08391000      -4.43643000       0.01950173      -0.01126627      -0.00035369
Se       0.00000000      -2.12869000      -9.08018000       0.00000000       0.03007857      -0.03669521
Se       0.00000000       2.12869000      -5.51545000       0.00000000      -0.03009603       0.03667420
Se       1.87739000      -1.08391000     -10.15920000      -0.01950511       0.01126822       0.00035322
Se      -1.87739000      -1.08391000     -10.15920000       0.01950511       0.01126822       0.00035322
Se       1.84350000       1.06435000      -9.08018000      -0.02602855      -0.01507237      -0.03668333
Se      -1.84350000       1.06435000      -9.08018000       0.02602855      -0.01507237      -0.03668333
Se      -0.00000000       6.03885000      -5.43770000       0.00000000       0.01134373       0.00983708
Se      -0.00000000       2.16782000     -10.15920000       0.00000000      -0.02248361       0.00031490
Se       5.22980000       3.01942000      -9.15794000       0.00981791       0.00573370      -0.00987394
Se      -5.22980000       3.01942000      -9.15794000      -0.00981791       0.00573370      -0.00987394