Python System.axial 예제들

예제 #1

파일: ho_298_.py 프로젝트: danse-inelastic/pybvk

  [ 0,1, -2*a/sqrt(3),0,c/2,   -1.496, 0.000, 0.965,
                                  0.000,-0.937, 0.000,
                                  0.965, 0.000,-1.066 ],
  [ 1,0, 2*a/sqrt(3),0,-c/2,   -1.496, 0.000, 0.965,
                                  0.000,-0.937, 0.000,
                                  0.965, 0.000,-1.066 ],

  [ 0,0, 0,0,c,                  0.080, 0.000, 0.000,
                                  0.000, 0.080, 0.000,
                                  0.000, 0.000,-3.897 ],
  [ 1,1, 0,0,c,                  0.080, 0.000, 0.000,
                                  0.000, 0.080, 0.000,
                                  0.000, 0.000,-3.897 ],

  [ 0,1, System.axial([5*a/(2*sqrt(3)),a/2,c/2],     0.488,-0.011) ],
  [ 1,0, System.axial([-5*a/(2*sqrt(3)),-a/2,-c/2],  0.488,-0.011) ],

  [ 0,0, System.axial([ a*sqrt(3),0,0],                1.213, 0.318) ],
  [ 1,1, System.axial([ a*sqrt(3),0,0],                1.213, 0.318) ],
  [ 0,0, System.axial([-a*sqrt(3),0,0],                1.213, 0.318) ],
  [ 1,1, System.axial([-a*sqrt(3),0,0],                1.213, 0.318) ],

  [ 0,0, System.axial([0,a,c],                        1.048,-0.133) ],
  [ 1,1, System.axial([0,a,c],                        1.048,-0.133) ],

  [ 0,0, System.axial([0,2*a,0],                      -0.344, 0.040) ],
  [ 1,1, System.axial([0,2*a,0],                      -0.344, 0.040) ],
]

System.write(cell,atoms,sites,bonds,"hcp")

예제 #2

파일: in_77_.py 프로젝트: danse-inelastic/pybvk

cell=[
  a,b, 0,
  a, 0,c,
   0,b,c
]

atoms=[
  [ "In", m ],
]

sites=[
  [ 0,0,0,             0 ],
]

bonds=[
  [ 0,0, System.axial([  a,   0,  c], 12.316,-2.064) ],
  [ 0,0, System.axial([  a,  b,   0], 16.763,-2.759) ],
  [ 0,0, System.axial([2*a,   0,   0],  1.278, 0.929) ],
  [ 0,0, System.axial([   0,   0,2*c],  1.695, 0.294) ],
  [ 0,0, System.axial([2*a,  b,  c], -0.452, 0.002) ],
  [ 0,0, System.axial([  a,  b,2*c], -0.601, 0.268) ],
  [ 0,0, System.axial([2*a,   0,2*c], -0.423,-0.216) ],
  [ 0,0, System.axial([2*a,2*b,   0], -1.130, 0.033) ],
  [ 0,0, System.axial([3*a,1*b,   0],  0.167, 0.000) ],
  [ 0,0, System.axial([  a,   0,3*c], -0.026, 0.000) ],
  [ 0,0, System.axial([3*a,   0,1*c],  0.225, 0.000) ],
]

System.write(cell,atoms,sites,bonds,"fct")

예제 #3

파일: mg_290_.py 프로젝트: danse-inelastic/pybvk

  0,a,0,
  0,0,c,
]

atoms=[
  [ "A", m ],
  [ "B", m ],
]

sites=[
  [ 0,0,0,             0 ],
  [ a/sqrt(3),0,c/2, 1 ],
]

bonds=[
  [ 0,1, System.axial([ a/sqrt(3),0, c/2],           10.483,-0.309) ],
  [ 1,0, System.axial([-a/sqrt(3),0,-c/2],           10.483,-0.309) ],

  [ 0,0, System.axial([ 0, a,0],                      10.099,-0.292) ],
  [ 1,1, System.axial([ 0, a,0],                      10.099,-0.292) ],

  [ 0,1, System.axial([-2*a/sqrt(3),0, c/2],         -0.222,-0.246) ],
  [ 1,0, System.axial([ 2*a/sqrt(3),0,-c/2],         -0.222,-0.246) ],

  [ 0,0, System.axial([ 0,0,c],                        0.305,-0.490) ],
  [ 1,1, System.axial([ 0,0,c],                        0.305,-0.490) ],

  [ 0,1, System.axial([ 5*a/(2*sqrt(3)), a/2, c/2],  0.748, 0.013) ],
  [ 1,0, System.axial([-5*a/(2*sqrt(3)),-a/2,-c/2],  0.748, 0.013) ],

  [ 0,0, System.axial([ a*sqrt(3),0,0],                0.529, 0.091) ],