Adding Databases directory to Src08

parent 2721af3f
Pipeline #7440 failed with stages
in 6 minutes and 49 seconds
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1.1 P-1(a,b,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(A,B,G),
where A=a, B=b, G=g
1.2 P2/m(a,b,0)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(A,B,0),
where A=a, B=b
1.3 P2/m(a,b,1/2)
A1=a1, A2=a2, A3=2a3+a4, A4=a4
Q1=(A,B,0),
where A=a, B=b
(0,0,1/2,1/2)
1.4 B2/m(a,b,0)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(A,B,0),
where A=a, B=b
(1/2,0,1/2,0)
1.5 P2/m(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
1.6 P2/m(1/2,0,g)
A1=2a1+a4, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,0,0,1/2)
1.7 B2/m(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,0,1/2,0)
1.8 B2/m(0,1/2,g)
A1=a1, A2=2a2+a4, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,0,1/2,0), (0,1/2,0,1/2), (1/2,1/2,1/2,1/2)
1.9 Pmmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
1.10 Pmmm(0,1/2,g)
A1=a1, A2=2a2+a4, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(0,1/2,0,1/2)
1.11 Pmmm(1/2,1/2,g)
A1=2a1+a4, A2=2a2+a4, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,0,0,1/2), (0,1/2,0,1/2), (1/2,1/2,0,0)
1.12 Immm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,1/2,1/2,0)
1.13 Cmmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,1/2,0,0)
1.14 Cmmm(1,0,g)
A1=a1+a4, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,1/2,0,1/2)
1.15 Ammm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(0,1/2,1/2,0)
1.16 Ammm(1/2,0,g)
A1=2a1+a4, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,0,0,1/2), (0,1/2,1/2,0), (1/2,1/2,1/2,1/2)
1.17 Fmmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(0,1/2,1/2,0), (1/2,0,1/2,0), (1/2,1/2,0,0)
1.18 Fmmm(1,0,g)
A1=a1+a4, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(0,1/2,1/2,0), (1/2,0,1/2,1/2), (1/2,1/2,0,1/2)
1.19 P4/mmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
1.20 P4/mmm(1/2,1/2,g)
A1=a1+a2+a4, A2=-a1+a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,1/2,0,1/2)
1.21 I4/mmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/2,1/2,1/2,0)
1.22 R-3m(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(2/3,1/3,1/3,0), (1/3,2/3,2/3,0)
1.23 P-31m(1/3,1/3,g)
A1=2a1+a2+a4, A2=-a1+a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
(1/3,2/3,0,2/3), (2/3,1/3,0,1/3)
1.24 P6/mmm(0,0,g)
A1=a1, A2=a2, A3=a3, A4=a4
Q1=(0,0,G),
where G=g
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TITLE Test of CFML_IOForm procedures
CELL 5.234 5.234 8.333 90 90 90
!SPACEG Cmcm :: -b,a,c;0,0,0
!SPGR F d -3 m
SPGR F d -3 m
!HALL -P 2ac 2n 1'b !-P 2yb 1'b !:: -b,c,-a;0,0,0 !-P 4a 2bc'
!SHUB 1100 :: a-b,a+b,c;0,0,0
!SHUB P_bnma;0,0,0
......@@ -15,47 +15,48 @@ CELL 5.234 5.234 8.333 90 90 90
!GEN -x,-y,-z,-t,-u,1
!GEN x+1/2,y+1/2,z,t+1/2,u,1
SSPG Ic2m(0,b1,0)000(0,0,g2)000
!!!!!!!!!!!SSPG Ic2m(0,b1,0)000(0,0,g2)000
!GEN -x,-y,-z,-t,-u,-1
!GEN x,-y,z,t+1/2,-u,+1
!GENERATORS x,-y,z,t+1/2,-u,+1; -x,-y,-z,-t,-u,-1
nkvect 2 3
kvect 0 0.123 0
kvect 0 0.0 0.321
nharm 1 1
sintl 0.5 0.7
Q_coeff 1 0
Q_coeff 0 1
Q_coeff 1 1
!nkvect 2 3
!kvect 0 0.123 0
!kvect 0 0.0 0.321
!nharm 1 1
!sintl 0.5 0.7
!Q_coeff 1 0
!Q_coeff 0 1
!Q_coeff 1 1
!23456789012
Atm_mom_comp cartesian !crystal, cartesian,spherical
Atm_mom_comp crystal !, cartesian,spherical
Atom Co MCO2 0.00 0.0 0.000 0.45 1
Moment 3.2 -1.2 1.0
M_cs 1 1.2 0.1 0.21 0.0 0.11 0.03
!M_cs 1 1.2 0.1 0.21 0.0 0.11 0.03
Atom Fe1 MFE3 0.15 0.0 0.25 0.45 1
beta 0.012 0.012 0.011 0.0 0 0
Moment 3.2 -1.2 1.0
M_cs 1 3.2 0.1 0.23 0.0 0.12 0.43
M_cs 2 3.2 0.1 0.23 0.0 0.12 0.43
D_cs 2 0.423 0.311 0.021 0.0 0.121 -0.33
D_cs 3 0.423 0.311 0.021 0.0 0.121 -0.33
!M_cs 1 3.2 0.1 0.23 0.0 0.12 0.43
!M_cs 2 3.2 0.1 0.23 0.0 0.12 0.43
!D_cs 2 0.423 0.311 0.021 0.0 0.121 -0.33
!D_cs 3 0.423 0.311 0.021 0.0 0.121 -0.33
Atom Fe2 MFE3 0.7234 0.2345 0.3132 0.45 1
beta 0.012 0.012 0.011 0.0 0 0
Moment 4.2 -3.1 0.770
M_cs 1 3.2 0.1 0.23 0.0 0.12 0.43
M_cs 2 3.2 0.1 0.23 0.0 0.12 0.43
D_cs 3 0.423 0.311 0.021 0.0 0.121 -0.33
!M_cs 1 3.2 0.1 0.23 0.0 0.12 0.43
!M_cs 2 3.2 0.1 0.23 0.0 0.12 0.43
!D_cs 3 0.423 0.311 0.021 0.0 0.121 -0.33
Atom O1 O 0.1231 0.23140 0.721 0.63 1
D_cs 1 0.023 0.041 0.021 0.0 -0.121 0.33
D_cs 2 0.0123 0.0111 0.0021 0.01 0.321 0.0033
D_cs 3 0.1123 0.3111 0.0221 0.04 0.021 0.0233
U_cs 2 0.01023 0.0311 0.0321 0.021 0.0321 0.0053 0.01023 0.0311 0.0321 0.021 0.0321 0.0053
!D_cs 1 0.023 0.041 0.021 0.0 -0.121 0.33
!D_cs 2 0.0123 0.0111 0.0021 0.01 0.321 0.0033
!D_cs 3 0.1123 0.3111 0.0221 0.04 0.021 0.0233
!U_cs 2 0.01023 0.0311 0.0321 0.021 0.0321 0.0053 0.01023 0.0311 0.0321 0.021 0.0321 0.0053
!2345678901234567890123456789012345678901234567890123456789012345678901234567890
!
......
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