/usr/share/gdis/models/gibb_001.gin is in gdis-data 0.90-5build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 | single conv mole comp
name gibb_001
svectors
5.078000 0.000000
0.000001 8.684000
cartesian region 1
O1 core 3.20676 0.45189 -8.29234
O1 shel 3.20676 0.45189 -8.29234
H1 core 3.10251 0.49391 -9.26409
Al core 2.38920 1.45982 -2.44869
Al core 4.95816 2.90578 -2.44966
O1 core 3.96947 1.63081 -3.50852
O1 shel 3.96947 1.63081 -3.50852
H1 core 4.38460 0.76769 -3.64475
O1 core 4.41024 4.40856 -3.43961
O1 shel 4.41024 4.40856 -3.43961
H1 core 4.51449 4.45058 -4.41136
O1 core 1.43301 2.66109 -3.44738
O1 shel 1.43301 2.66109 -3.44738
H1 core 1.43835 2.72714 -4.42493
O1 core 1.74785 5.89017 -3.41923
O1 shel 1.74785 5.89017 -3.41923
H1 core 2.27478 5.06919 -3.42123
O1 core 1.88241 8.58828 -3.46291
O1 shel 1.88241 8.58828 -3.46291
H1 core 0.94073 8.34699 -3.52367
O1 core 4.32087 7.19389 -3.41147
O1 shel 4.32087 7.19389 -3.41147
H1 core 4.25886 7.15450 -4.39134
Al core 4.92820 3.26751 -7.25677
Al core 0.14980 6.18714 -7.30141
Al core 2.41916 1.82155 -7.25580
Al core 2.65884 7.63311 -7.30238
O1 core 1.43047 3.09652 -6.19693
O1 shel 1.43047 3.09652 -6.19693
H1 core 1.84560 3.95964 -6.06071
O1 core 3.64753 6.35814 -8.36125
O1 shel 3.64753 6.35814 -8.36125
H1 core 3.23240 5.49502 -8.49747
O1 core 1.87124 0.31877 -6.26584
O1 shel 1.87124 0.31877 -6.26584
H1 core 1.97549 0.27675 -5.29409
O1 core 3.97201 2.06624 -6.25808
O1 shel 3.97201 2.06624 -6.25808
H1 core 3.97735 2.00018 -5.28052
O1 core 1.10599 7.38842 -8.30010
O1 shel 1.10599 7.38842 -8.30010
H1 core 1.10065 7.45447 -9.27765
O1 core 4.28685 7.52116 -6.28622
O1 shel 4.28685 7.52116 -6.28622
H1 core 4.81378 8.34214 -6.28422
O1 core 0.79115 1.93350 -8.27196
O1 shel 0.79115 1.93350 -8.27196
H1 core 0.26422 1.11252 -8.27396
O1 core 4.42141 4.82304 -6.24255
O1 shel 4.42141 4.82304 -6.24255
H1 core 3.47972 5.06434 -6.18178
O1 core 0.65659 4.63161 -8.31563
O1 shel 0.65659 4.63161 -8.31563
H1 core 1.59828 4.39031 -8.37640
O1 core 1.78187 6.21744 -6.29399
O1 shel 1.78187 6.21744 -6.29399
H1 core 1.71986 6.25683 -5.31411
O1 core 3.29613 3.23722 -8.26419
O1 shel 3.29613 3.23722 -8.26419
H1 core 3.35814 3.19782 -9.24407
Al core 2.68880 7.22418 -2.40404
Al core 0.11984 5.77822 -2.40307
O1 core 3.33015 2.79383 -1.43350
O1 shel 3.33015 2.79383 -1.43350
H1 core 2.80322 3.61481 -1.43150
O1 core 3.19559 0.09572 -1.38982
O1 shel 3.19559 0.09572 -1.38982
H1 core 4.13728 0.33701 -1.32905
O1 core 0.75713 1.49011 -1.44126
O1 shel 0.75713 1.49011 -1.44126
H1 core 0.81914 1.52950 -0.46139
O1 core 1.10853 7.05319 -1.34420
O1 shel 1.10853 7.05319 -1.34420
H1 core 0.69340 7.91631 -1.20798
O1 core 0.66776 4.27544 -1.41311
O1 shel 0.66776 4.27544 -1.41311
H1 core 0.56351 4.23342 -0.44137
O1 core 3.64499 6.02291 -1.40535
O1 shel 3.64499 6.02291 -1.40535
H1 core 3.63965 5.95686 -0.42780
sbulkenergy 0.000000
elements
covalent Al 0.1
end
species
Al core 3.000
O1 core 0.948
O1 shel -2.366
H1 core 0.418
end
buck inter
Al core O1 shel 1342.86 0.2944 0.0 0.0 15.0 0 0 0
buck inter
Al core H1 core 560.44 0.2906 0.0 0.0 15.0 0 0 0
buck inter
O1 shel O1 shel 9999.97 0.1490 17.0 0.0 15.0 0 0 0
buck inter
O1 shel H1 core 235.00 0.2500 0.0 0.0 15.0 0 0 0
morse bond
O1 core H1 core 5.4246 2.2682 0.95 0 0 0
spring
O1 60.1 0
#--- Additional options/data
title
gibbsite fit
end
observable
freq 1
168 3617 0.1
observables
weights 11
3 4 5 6 49 50 51 52 95 96 97
20000 20000 20000 1000 20000 20000 20000 1000 20000 20000 20000
print
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