Total number of phases to calculate E_Coulomb: 2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Name: 3C Lattice vectors: 0.5 0.5 0. 0.5 0. 0.5 0. 0.5 0.5 Number of atoms in the unit cell: 2 Type (X Y Z): 1 0. 0. 0. 2 0.25 0.25 0.25 Number of volumes: 1 Their respective constant of lengths (A) and charge (e): 4. 3. 5. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Name: 3C_LO Lattice vectors: 0.500000000 0.500000000 0.000000000 -0.500000000 0.500000000 0.000000000 0.000000000 0.000000000 32.000000000 Number of atoms in the unit cell: 128 Type (X Y Z): 1 0.000000000000 0.000000000000 0.000000000000 2 0.250000000000 0.250000000000 0.250049067674 1 0.000000000000 0.500000000000 0.499901982860 2 0.250000000000 0.750000000000 0.750146730474 1 0.000000000000 0.000000000000 0.999804909678 2 0.250000000000 0.250000000000 1.250242980180 1 0.000000000000 0.500000000000 1.499709715323 2 0.250000000000 0.750000000000 1.750336889853 1 0.000000000000 0.000000000000 1.999617316568 2 0.250000000000 0.250000000000 2.250427555093 1 0.000000000000 0.500000000000 2.499528603263 2 0.250000000000 0.750000000000 2.750514102744 1 0.000000000000 0.000000000000 2.999444429767 2 0.250000000000 0.250000000000 3.250595699304 1 0.000000000000 0.500000000000 3.499365606716 2 0.250000000000 0.750000000000 3.750671558955 1 0.000000000000 0.000000000000 3.999292893219 2 0.250000000000 0.250000000000 4.250740951125 1 0.000000000000 0.500000000000 4.499226989547 2 0.250000000000 0.750000000000 4.750803207531 1 0.000000000000 0.000000000000 4.999168530388 2 0.250000000000 0.250000000000 5.250857728610 1 0.000000000000 0.500000000000 5.499118078736 2 0.250000000000 0.750000000000 5.750903989293 1 0.000000000000 0.000000000000 5.999076120467 2 0.250000000000 0.250000000000 6.250941544065 1 0.000000000000 0.500000000000 6.499043059664 2 0.250000000000 0.750000000000 6.750970031253 1 0.000000000000 0.000000000000 6.999019214720 2 0.250000000000 0.250000000000 7.250989176510 1 0.000000000000 0.500000000000 7.499004815273 2 0.250000000000 0.750000000000 7.750998795456 1 0.000000000000 0.000000000000 7.999000000000 2 0.250000000000 0.250000000000 8.250998795456 1 0.000000000000 0.500000000000 8.499004815273 2 0.250000000000 0.750000000000 8.750989176510 1 0.000000000000 0.000000000000 8.999019214720 2 0.250000000000 0.250000000000 9.250970031253 1 0.000000000000 0.500000000000 9.499043059664 2 0.250000000000 0.750000000000 9.750941544065 1 0.000000000000 0.000000000000 9.999076120467 2 0.250000000000 0.250000000000 10.250903989293 1 0.000000000000 0.500000000000 10.499118078736 2 0.250000000000 0.750000000000 10.750857728610 1 0.000000000000 0.000000000000 10.999168530388 2 0.250000000000 0.250000000000 11.250803207531 1 0.000000000000 0.500000000000 11.499226989547 2 0.250000000000 0.750000000000 11.750740951125 1 0.000000000000 0.000000000000 11.999292893219 2 0.250000000000 0.250000000000 12.250671558955 1 0.000000000000 0.500000000000 12.499365606716 2 0.250000000000 0.750000000000 12.750595699304 1 0.000000000000 0.000000000000 12.999444429767 2 0.250000000000 0.250000000000 13.250514102744 1 0.000000000000 0.500000000000 13.499528603263 2 0.250000000000 0.750000000000 13.750427555093 1 0.000000000000 0.000000000000 13.999617316568 2 0.250000000000 0.250000000000 14.250336889853 1 0.000000000000 0.500000000000 14.499709715323 2 0.250000000000 0.750000000000 14.750242980180 1 0.000000000000 0.000000000000 14.999804909678 2 0.250000000000 0.250000000000 15.250146730474 1 0.000000000000 0.500000000000 15.499901982860 2 0.250000000000 0.750000000000 15.750049067674 1 0.000000000000 0.000000000000 16.000000000000 2 0.250000000000 0.250000000000 16.249950932326 1 0.000000000000 0.500000000000 16.500098017140 2 0.250000000000 0.750000000000 16.749853269526 1 0.000000000000 0.000000000000 17.000195090322 2 0.250000000000 0.250000000000 17.249757019820 1 0.000000000000 0.500000000000 17.500290284677 2 0.250000000000 0.750000000000 17.749663110147 1 0.000000000000 0.000000000000 18.000382683432 2 0.250000000000 0.250000000000 18.249572444907 1 0.000000000000 0.500000000000 18.500471396737 2 0.250000000000 0.750000000000 18.749485897256 1 0.000000000000 0.000000000000 19.000555570233 2 0.250000000000 0.250000000000 19.249404300696 1 0.000000000000 0.500000000000 19.500634393284 2 0.250000000000 0.750000000000 19.749328441045 1 0.000000000000 0.000000000000 20.000707106781 2 0.250000000000 0.250000000000 20.249259048875 1 0.000000000000 0.500000000000 20.500773010453 2 0.250000000000 0.750000000000 20.749196792469 1 0.000000000000 0.000000000000 21.000831469612 2 0.250000000000 0.250000000000 21.249142271390 1 0.000000000000 0.500000000000 21.500881921264 2 0.250000000000 0.750000000000 21.749096010707 1 0.000000000000 0.000000000000 22.000923879533 2 0.250000000000 0.250000000000 22.249058455935 1 0.000000000000 0.500000000000 22.500956940336 2 0.250000000000 0.750000000000 22.749029968747 1 0.000000000000 0.000000000000 23.000980785280 2 0.250000000000 0.250000000000 23.249010823490 1 0.000000000000 0.500000000000 23.500995184727 2 0.250000000000 0.750000000000 23.749001204544 1 0.000000000000 0.000000000000 24.001000000000 2 0.250000000000 0.250000000000 24.249001204544 1 0.000000000000 0.500000000000 24.500995184727 2 0.250000000000 0.750000000000 24.749010823490 1 0.000000000000 0.000000000000 25.000980785280 2 0.250000000000 0.250000000000 25.249029968747 1 0.000000000000 0.500000000000 25.500956940336 2 0.250000000000 0.750000000000 25.749058455935 1 0.000000000000 0.000000000000 26.000923879533 2 0.250000000000 0.250000000000 26.249096010707 1 0.000000000000 0.500000000000 26.500881921264 2 0.250000000000 0.750000000000 26.749142271390 1 0.000000000000 0.000000000000 27.000831469612 2 0.250000000000 0.250000000000 27.249196792469 1 0.000000000000 0.500000000000 27.500773010453 2 0.250000000000 0.750000000000 27.749259048875 1 0.000000000000 0.000000000000 28.000707106781 2 0.250000000000 0.250000000000 28.249328441045 1 0.000000000000 0.500000000000 28.500634393284 2 0.250000000000 0.750000000000 28.749404300696 1 0.000000000000 0.000000000000 29.000555570233 2 0.250000000000 0.250000000000 29.249485897256 1 0.000000000000 0.500000000000 29.500471396737 2 0.250000000000 0.750000000000 29.749572444907 1 0.000000000000 0.000000000000 30.000382683432 2 0.250000000000 0.250000000000 30.249663110147 1 0.000000000000 0.500000000000 30.500290284677 2 0.250000000000 0.750000000000 30.749757019820 1 0.000000000000 0.000000000000 31.000195090322 2 0.250000000000 0.250000000000 31.249853269526 1 0.000000000000 0.500000000000 31.500098017140 2 0.250000000000 0.750000000000 31.749950932326 Number of volumes: 1 Their respective constant of lengths (A) and charge (e): 4. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. 3. 5. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%