/usr/share/gdis/models/oxalate.gin is in gdis-data 0.90-5.
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# Keywords:
#
opti conp mole comp
#
# Options:
#
output arc oxal_full
name calcium oxalate
cell
6.290000 14.583000 10.116000 90.000000 109.460000 90.000000
fractional 20
Ca core 0.9676000 0.1242999 0.0546000 2.00000000 1.00000 0.00000
Ca core 0.9968000 0.1235999 0.4357000 2.00000000 1.00000 0.00000
C core 0.9832000 0.3201000 0.2452000 0.60000000 1.00000 0.00000
C core 0.0008999 0.4269999 0.2492000 0.60000000 1.00000 0.00000
C core 0.5189000 0.1265999 0.1812000 0.60000000 1.00000 0.00000
C core 0.4504999 0.1173000 0.3131000 0.60000000 1.00000 0.00000
O1 core 0.9756000 0.2826000 0.1321998 -0.8000000 1.00000 0.00000
O1 core 0.0065998 0.4658999 0.1394999 -0.8000000 1.00000 0.00000
O1 core 0.9799000 0.2819000 0.3550000 -0.8000000 1.00000 0.00000
O1 core 0.0072998 0.4657999 0.3613999 -0.8000000 1.00000 0.00000
O1 core 0.3613999 0.1417999 0.0690000 -0.8000000 1.00000 0.00000
O1 core 0.7245000 0.1227000 0.1974000 -0.8000000 1.00000 0.00000
O1 core 0.2438000 0.1228999 0.2957000 -0.8000000 1.00000 0.00000
O1 core 0.6073000 0.1067999 0.4263998 -0.8000000 1.00000 0.00000
O2 core 0.3932000 0.3459000 0.1021999 -0.7642613 1.00000 0.00000
O2 core 0.5913000 0.3828998 0.3908000 -0.7642613 1.00000 0.00000
H core 0.4896010 0.3709538 0.0460530 0.38213015 1.00000 0.00000
H core 0.4307239 0.2805119 0.0953809 0.38213015 1.00000 0.00000
H core 0.4764569 0.3773999 0.4411579 0.38213015 1.00000 0.00000
H core 0.4926800 0.3776620 0.2911780 0.38213015 1.00000 0.00000
space
P 21/C
observables
frequency
1 0.0000
frequency
2 0.0000
frequency
3 0.0000
end
name sodium oxalate
cell
3.449000 5.243000 10.375000 90.000000 92.660000 90.000000
fractional 4
Na core 0.3019999 0.0564999 0.3551999 1.00000000 1.00000 0.00000
O1 core 0.1656998 0.8778000 0.1510999 -0.8000000 1.00000 0.00000
O1 core 0.2273999 0.2704000 0.0691000 -0.8000000 1.00000 0.00000
C core 0.1135000 0.0434999 0.0633999 0.60000000 1.00000 0.00000
space
14
origin 2
name potassium oxalate
cell
9.222000 6.197000 10.690000 90.000000 110.700000 90.000000
fractional 6
K core 0.1319999 0.8301999 0.1320999 1.00000000 1.00000 0.00000
O1 core 0.1262000 0.2697000 0.0914999 -0.8000000 1.00000 0.00000
O1 core 0.3196998 0.4864999 0.0926000 -0.8000000 1.00000 0.00000
O2 core 0.0000000 0.4958000 0.2500000 -0.7642613 1.00000 0.00000
C core 0.2342998 0.3254999 0.0527999 0.60000000 1.00000 0.00000
H core 0.0350000 0.4039999 0.1936999 0.38213015 1.00000 0.00000
space
C 2/C
species 7
Ca core 2.000000
Na core 1.000000
K core 1.000000
O1 core -0.800000
O2 core -0.764261
C core 0.600000
H core 0.382130
buck inter
C core C core 993.63011 0.240472 10.055 0.000 15.000 1 1 0
buck inter
C core O1 core 604.56823 0.278199 13.562 0.000 15.000 1 1 0
buck inter
C core O2 core 1130.7548 0.246409 18.637 0.000 15.000 1 1 0
buck inter
O1 core O1 core 5161.9633 0.222373 19.968 0.000 15.000 1 1 0
buck inter
O1 core O2 core 482.14605 0.370000 23.000 0.000 15.000 1 1 0
buck inter
O2 core O2 core 10520.550 0.261400 50.286 0.000 15.000 1 1 0
buck inter
O1 core Ca core 1976.9077 0.283009 .00000E+00 0.000 15.000 1 1 0
buck inter
O2 core Ca core 2652.6303 0.275265 .00000E+00 0.000 15.000 1 1 0
buck inter
O1 core Na core 2501.7615 0.248800 .00000E+00 0.000 15.000 0 0 0
buck inter
C core Na core 730.60340 0.306000 .00000E+00 0.000 15.000 0 0 0
buck inter
O1 core K core 1959.291 0.286601 14.000 0.000 15.000 0 0 0
buck inter
O2 core K core 12287.957 0.244061 25.000 0.000 15.000 0 0 0
buck inter
C core K core 6300.000 0.257758 0.000 0.000 15.000 0 0 0
# intra water potentials
harmonic molmec
H O2 23.71711 0.96 0 0
three molmec
O2 H H 2.45050 104.5 0 0
# intra oxalate potentials
# dmol oxalate intra
harmonic bond
C O1 52.721 1.27800 0 0
harmonic bond
C C 29.289 1.56400 0 0
three bond
C O1 O1 6.895 127.20 0 0
three bond
C C O1 12.042 116.80 0 0
torsion bond
O1 C C O1 0.020142 -2 0 0
torsion intra
C C O1 O1 0.296115 -2 0 1.80 1.60 2.40 3.00 0
observables
weight 15
1 2 3 4 5 6 7 68
69 70 71 84 85 86 87
10.000 10.000 10.000 15000.000 15000.000 40000.000 4000.000
40000.000 35000.000 15000.000 4000.000 50000.000 15000.000 40000.000
4000.000
end
element
covalent 11 0.1000
covalent 19 0.1000
covalent 20 0.1000
end
print 1
switch_min rfo gnorm 0.100000
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