Exemplos de System.modAxial em Python

Exemplo n.º 1

Arquivo: zr_295_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   39.74,[-3.77,-3.77,-12.88]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   39.74,[-3.77,-3.77,-12.88]) ],

  [ 0,0, System.modAxial([ 0, a,0],          22.80,[-0.70,-0.70,  3.28]) ],
  [ 1,1, System.modAxial([ 0, a,0],          22.80,[-0.70,-0.70,  3.28]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -4.60,[-0.39,-0.39, -1.45]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -4.60,[-0.39,-0.39, -1.45]) ],

  [ 0,0, System.modAxial([ 0,0,c],            4.40,[ 0.43, 0.43,  4.00]) ],
  [ 1,1, System.modAxial([ 0,0,c],            4.40,[ 0.43, 0.43,  4.00]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                1.95,[ 0.28, 0.28, -0.26]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                1.95,[ 0.28, 0.28, -0.26]) ],

Exemplo n.º 2

Arquivo: y_295_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   23.239000,[-1.628000,-1.628000,-3.641000]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   23.239000,[-1.628000,-1.628000,-3.641000]) ],

  [ 0,0, System.modAxial([ 0, a,0],          10.124000,[ 1.456000, 1.456000, 0.150000]) ],
  [ 1,1, System.modAxial([ 0, a,0],          10.124000,[ 1.456000, 1.456000, 0.150000]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -6.393000,[ 1.212000, 1.212000, 1.511000]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -6.393000,[ 1.212000, 1.212000, 1.511000]) ],

  [ 0,0, System.modAxial([ 0,0,c],            0.00,[-0.178000,-0.178000,-0.083000]) ],
  [ 1,1, System.modAxial([ 0,0,c],            0.00,[-0.178000,-0.178000,-0.083000]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                1.392000,[ 0.456000, 0.456000,-0.582000]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                1.392000,[ 0.456000, 0.456000,-0.582000]) ],

Exemplo n.º 3

Arquivo: zn_80_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   10.150000,[-0.594000,-0.594000,-2.003000]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   10.150000,[-0.594000,-0.594000,-2.003000]) ],

  [ 0,0, System.modAxial([ 0, a,0],          29.235000,[ -3.484000, -3.484000, -3.347000]) ],
  [ 1,1, System.modAxial([ 0, a,0],          29.235000,[ -3.484000, -3.484000, -3.347000]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], 3.004000,[ -0.145000, -0.145000, 0.803000]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], 3.004000,[ -0.145000, -0.145000, 0.803000]) ],

  [ 0,0, System.modAxial([ 0,0,c],            0.00,[0.162000,0.162000,-0.075000]) ],
  [ 1,1, System.modAxial([ 0,0,c],            0.00,[0.162000,0.162000,-0.075000]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                -0.353100,[ 0.309000, 0.309000,-0.011000]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                -0.353100,[ 0.309000, 0.309000,-0.011000]) ],

Exemplo n.º 4

Arquivo: tl_296_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   15.491100,[-2.421600,-2.421600,-3.782400]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   15.491100,[-2.421600,-2.421600,-3.782400]) ],

  [ 0,0, System.modAxial([ 0, a,0],          12.870400,[ -1.157100, -1.157100, -1.807300]) ],
  [ 1,1, System.modAxial([ 0, a,0],          12.870400,[ -1.157100, -1.157100, -1.807300]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -0.481900,[ 0.608800, 0.608800, -0.950900]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -0.481900,[ 0.608800, 0.608800, -0.950900]) ],

  [ 0,0, System.modAxial([ 0,0,c],            -0.8846,[0.078500,0.078500,0.1226]) ],
  [ 1,1, System.modAxial([ 0,0,c],            -0.8846,[0.078500,0.078500,0.1226]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                -0.295500,[ 0.177400, 0.177400,0.277100]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                -0.295500,[ 0.177400, 0.177400,0.277100]) ],

Exemplo n.º 5

Arquivo: tl_77_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   10.247500,[-1.927800,-1.927800,3.687200]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   10.247500,[-1.927800,-1.927800,3.687200]) ],

  [ 0,0, System.modAxial([ 0, a,0],          10.540600,[ -0.073300, -0.073300, 0.140200]) ],
  [ 1,1, System.modAxial([ 0, a,0],          10.540600,[ -0.073300, -0.073300, 0.140200]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -2.386000,[ 0.860300, 0.860300, -1.645500]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -2.386000,[ 0.860300, 0.860300, -1.645500]) ],

  [ 0,0, System.modAxial([ 0,0,c],            -1.4887,[-0.252700,-0.252700,0.4833]) ],
  [ 1,1, System.modAxial([ 0,0,c],            -1.4887,[-0.252700,-0.252700,0.4833]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                1.816200,[ 0.031400, 0.031400,-0.060100]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                1.816200,[ 0.031400, 0.031400,-0.060100]) ],

Exemplo n.º 6

Arquivo: ti_295_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   41.380000,[-3.030000,-3.030000,-17.210000]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   41.380000,[-3.030000,-3.030000,-17.210000]) ],

  [ 0,0, System.modAxial([ 0, a,0],          22.280000,[ 0.171000, 0.171000, 3.780000]) ],
  [ 1,1, System.modAxial([ 0, a,0],          22.280000,[ 0.171000, 0.171000, 3.780000]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -8.330000,[ 1.100000, 1.100000, 0.220000]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -8.330000,[ 1.100000, 1.100000, 0.220000]) ],

  [ 0,0, System.modAxial([ 0,0,c],            0.00,[0.680000,0.680000,12.200000]) ],
  [ 1,1, System.modAxial([ 0,0,c],            0.00,[0.680000,0.680000,12.200000]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                2.260000,[ 0.170000, 0.170000,0.020000]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                2.260000,[ 0.170000, 0.170000,0.020000]) ],

Exemplo n.º 7

Arquivo: sc_295_.py Projeto: danse-inelastic/pybvk

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

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

sites=[
  [ 0,0,0,             0 ],
  [ a/s3,0,c/2,     1 ],
]

bonds=[
  [ 0,1, System.modAxial([ a/s3,0, c/2],   23.198000,[-2.576000,-2.576000,1.981000]) ],
  [ 1,0, System.modAxial([-a/s3,0,-c/2],   23.198000,[-2.576000,-2.576000,1.981000]) ],

  [ 0,0, System.modAxial([ 0, a,0],          11.793000,[ 2.374000, 2.374000, 1.525000]) ],
  [ 1,1, System.modAxial([ 0, a,0],          11.793000,[ 2.374000, 2.374000, 1.525000]) ],

  [ 0,1, System.modAxial([-2*a/s3,0, c/2], -9.944000,[ 2.284000, 2.284000, 1.981000]) ],
  [ 1,0, System.modAxial([ 2*a/s3,0,-c/2], -9.944000,[ 2.284000, 2.284000, 1.981000]) ],

  [ 0,0, System.modAxial([ 0,0,c],            0.00,[-0.622000,-0.622000,-0.610000]) ],
  [ 1,1, System.modAxial([ 0,0,c],            0.00,[-0.622000,-0.622000,-0.610000]) ],

  [ 0,1, System.modAxial([ 5*a/(2*s3), a/2, c/2],  
                                                3.557000,[ 0.539000, 0.539000,-0.648000]) ],
  [ 1,0, System.modAxial([-5*a/(2*s3),-a/2,-c/2],  
                                                3.557000,[ 0.539000, 0.539000,-0.648000]) ],