/usr/share/gdis/models/calcite_-114_0.0000.res is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Keywords:
#
single conv mole
#
# Options:
#
name calcite_-114_0.0000
# Surface energy = 0.707327 J/m2
scell
4.980183 24.776345 101.595772
sfractional region 1
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C core 0.0429800 0.0429800 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.2012200 0.0748929 -3.800132 1.01848700 1.00000 0.00000 %
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C core 0.2096470 0.2096470 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.4623010 0.2096470 -3.033664 1.01848700 1.00000 0.00000 %
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Ca core 0.2929800 0.7929800 -3.033665 2.00000000 1.00000 0.00000 %
Ca core 0.4596459 0.9596470 -3.033666 2.00000000 1.00000 0.00000 %
Ca core 0.0456059 0.5456059 -9.100996 2.00000000 1.00000 0.00000 %
C core 0.1692929 0.6692929 -6.067331 1.34353899 1.00000 0.00000 %
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O core 0.0833060 0.8359600 -6.067330 1.01848700 1.00000 0.00000 %
O core 0.4942000 0.8678729 -6.833798 1.01848700 1.00000 0.00000 %
O core 0.9303460 0.5566730 -11.36819 1.01848700 1.00000 0.00000 %
C core 0.0885859 0.5885859 -12.13466 1.34353899 1.00000 0.00000 %
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O core 0.9941730 0.6205000 -12.90112 1.01848700 1.00000 0.00000 %
Ca core 0.2122729 0.7122729 -9.100996 2.00000000 1.00000 0.00000 %
Ca core 0.1719200 0.1719190 -12.13466 2.00000000 1.00000 0.00000 %
Ca core 0.3385859 0.3385859 -12.13466 2.00000000 1.00000 0.00000 %
C core 0.2956059 0.2956059 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.4538469 0.3275200 -9.867462 1.01848700 1.00000 0.00000 %
O core 0.0429519 0.2956059 -9.100994 1.01848700 1.00000 0.00000 %
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C core 0.0026259 0.5026259 -6.067330 1.34353899 1.00000 0.00000 %
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C core 0.5429800 0.5429800 -3.033665 1.34353899 1.00000 0.00000 %
O core 0.3847389 0.5110659 -2.267199 1.01848700 1.00000 0.00000 %
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C core 0.4622729 0.4622729 -9.100996 1.34353899 1.00000 0.00000 %
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Ca core 0.5859600 0.5859600 -6.067330 2.00000000 1.00000 0.00000 %
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Ca core 0.5456059 0.0456059 -9.100996 2.00000000 1.00000 0.00000 %
Ca core 0.7122729 0.2122729 -9.100996 2.00000000 1.00000 0.00000 %
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O core 0.9706989 0.0970259 -8.334527 1.01848700 1.00000 0.00000 %
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C core 0.5885859 0.0885859 -12.13466 1.34353899 1.00000 0.00000 %
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sfractional region 2
C core 0.0482329 0.0482320 -15.16832 1.34353899 1.00000 0.00000
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Ca core 0.0508590 0.5508590 -21.23565 2.00000000 1.00000 0.00000
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C core 0.7148990 0.7148990 -15.16832 1.34353899 1.00000 0.00000
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C core 0.1341920 0.1341920 -21.23565 1.34353899 1.00000 0.00000
O core 0.2924330 0.1661059 -22.00212 1.01848700 1.00000 0.00000
O core 0.2286059 0.1022789 -20.46918 1.01848700 1.00000 0.00000
O core 0.8815380 0.1341920 -21.23565 1.01848700 1.00000 0.00000
Ca core 0.7982329 0.2982329 -15.16832 2.00000000 1.00000 0.00000
Ca core 0.9648990 0.4648990 -15.16832 2.00000000 1.00000 0.00000
Ca core 0.5508590 0.0508590 -21.23565 2.00000000 1.00000 0.00000
C core 0.3815659 0.3815659 -15.16832 1.34353899 1.00000 0.00000
O core 0.2233260 0.3496520 -14.40185 1.01848700 1.00000 0.00000
O core 0.2871530 0.4134790 -15.93479 1.01848700 1.00000 0.00000
O core 0.6342200 0.3815659 -15.16832 1.01848700 1.00000 0.00000
C core 0.6745459 0.1745459 -18.20199 1.34353899 1.00000 0.00000
O core 0.5163049 0.1426320 -17.43552 1.01848700 1.00000 0.00000
O core 0.9272000 0.1745459 -18.20199 1.01848700 1.00000 0.00000
O core 0.5801320 0.2064590 -18.96845 1.01848700 1.00000 0.00000
O core 0.9356259 0.3092989 -17.43552 1.01848700 1.00000 0.00000
C core 0.8412129 0.3412120 -18.20199 1.34353899 1.00000 0.00000
O core 0.5885590 0.3412120 -18.20199 1.01848700 1.00000 0.00000
O core 0.9994529 0.3731259 -18.96845 1.01848700 1.00000 0.00000
O core 0.4355980 0.0619250 -23.50285 1.01848700 1.00000 0.00000
C core 0.5938390 0.0938390 -24.26932 1.34353899 1.00000 0.00000
O core 0.8464930 0.0938390 -24.26932 1.01848700 1.00000 0.00000
O core 0.4994259 0.1257520 -25.03578 1.01848700 1.00000 0.00000
Ca core 0.7175259 0.2175259 -21.23565 2.00000000 1.00000 0.00000
Ca core 0.2578790 0.2578790 -18.20199 2.00000000 1.00000 0.00000
C core 0.5078790 0.0078790 -18.20199 1.34353899 1.00000 0.00000
O core 0.6661200 0.0397929 -18.96845 1.01848700 1.00000 0.00000
O core 0.6022929 0.9759650 -17.43552 1.01848700 1.00000 0.00000
O core 0.2552249 0.0078790 -18.20199 1.01848700 1.00000 0.00000
Ca core 0.6315659 0.1315659 -15.16832 2.00000000 1.00000 0.00000
C core 0.4271720 0.9271720 -24.26932 1.34353899 1.00000 0.00000
O core 0.5854129 0.9590859 -25.03578 1.01848700 1.00000 0.00000
O core 0.1745180 0.9271720 -24.26932 1.01848700 1.00000 0.00000
O core 0.5215859 0.8952589 -23.50285 1.01848700 1.00000 0.00000
Ca core 0.6771720 0.6771720 -24.26932 2.00000000 1.00000 0.00000
Ca core 0.8438390 0.8438390 -24.26932 2.00000000 1.00000 0.00000
C core 0.2605059 0.7605050 -24.26932 1.34353899 1.00000 0.00000
O core 0.1022649 0.7285920 -23.50285 1.01848700 1.00000 0.00000
O core 0.1660920 0.7924190 -25.03578 1.01848700 1.00000 0.00000
O core 0.5131600 0.7605050 -24.26932 1.01848700 1.00000 0.00000
C core 0.8008590 0.8008590 -21.23565 1.34353899 1.00000 0.00000
O core 0.9591000 0.8327720 -22.00212 1.01848700 1.00000 0.00000
O core 0.5482049 0.8008590 -21.23565 1.01848700 1.00000 0.00000
O core 0.8952729 0.7689450 -20.46918 1.01848700 1.00000 0.00000
Ca core 0.3841920 0.8841920 -21.23565 2.00000000 1.00000 0.00000
Ca core 0.9245459 0.9245459 -18.20199 2.00000000 1.00000 0.00000
O core 0.8092849 0.9356120 -20.46919 1.01848700 1.00000 0.00000
C core 0.9675259 0.9675259 -21.23565 1.34353899 1.00000 0.00000
O core 0.2201800 0.9675259 -21.23565 1.01848700 1.00000 0.00000
O core 0.8731120 0.9994390 -22.00212 1.01848700 1.00000 0.00000
C core 0.6341920 0.6341920 -21.23565 1.34353899 1.00000 0.00000
O core 0.4759519 0.6022789 -20.46918 1.01848700 1.00000 0.00000
O core 0.5397789 0.6661059 -22.00212 1.01848700 1.00000 0.00000
O core 0.8868460 0.6341920 -21.23565 1.01848700 1.00000 0.00000
C core 0.9271720 0.4271720 -24.26932 1.34353899 1.00000 0.00000
O core 0.7689319 0.3952589 -23.50285 1.01848700 1.00000 0.00000
O core 0.1798260 0.4271720 -24.26932 1.01848700 1.00000 0.00000
O core 0.8327589 0.4590859 -25.03578 1.01848700 1.00000 0.00000
Ca core 0.5105059 0.5105050 -24.26932 2.00000000 1.00000 0.00000
Ca core 0.7578790 0.7578790 -18.20199 2.00000000 1.00000 0.00000
C core 0.8815659 0.8815659 -15.16832 1.34353899 1.00000 0.00000
O core 0.0398060 0.9134790 -15.93479 1.01848700 1.00000 0.00000
O core 0.9759790 0.8496520 -14.40185 1.01848700 1.00000 0.00000
O core 0.6289119 0.8815659 -15.16832 1.01848700 1.00000 0.00000
C core 0.7605059 0.2605050 -24.26932 1.34353899 1.00000 0.00000
O core 0.9187460 0.2924190 -25.03578 1.01848700 1.00000 0.00000
O core 0.8549190 0.2285920 -23.50285 1.01848700 1.00000 0.00000
O core 0.5078519 0.2605050 -24.26932 1.01848700 1.00000 0.00000
Ca core 0.8841920 0.3841920 -21.23565 2.00000000 1.00000 0.00000
O shel 0.8896270 0.0162449 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.3014700 0.0482320 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.9536010 0.0802200 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.3095309 0.1829120 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.9616620 0.2148990 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.3735049 0.2468860 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.3331520 0.7065330 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.9213079 0.6745459 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.2691769 0.6425590 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.1884700 0.5618520 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.8406020 0.5938390 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.2524449 0.6258260 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.1826070 0.8092249 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.5944500 0.8412120 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.2465810 0.8732000 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.8492730 0.4758920 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.9132479 0.5398660 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.2611170 0.5078790 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.1422530 0.2688720 -20.46742 -2.1330000 1.00000 0.00000
O shel 0.5540970 0.3008590 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.2062279 0.3328460 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.7068390 0.5802200 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.2949950 0.5482329 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.6428639 0.5162449 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.5621569 0.4355379 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.2142879 0.4675259 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.6261320 0.4995130 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.5562930 0.6829120 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.9681370 0.7148990 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.6202679 0.7468860 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.2927979 0.1661789 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.2288239 0.1022049 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.8809550 0.1341920 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.2229600 0.3495790 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.2869349 0.4135530 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.6348040 0.3815659 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.5159400 0.1425579 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.9277829 0.1745459 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.5799140 0.2065330 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.9358439 0.3092249 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.5879750 0.3412120 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.9998190 0.3732000 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.4352330 0.0618510 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.8470770 0.0938390 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.4992070 0.1258260 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.6664849 0.0398660 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.6025109 0.9758920 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.2546420 0.0078790 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.5857779 0.9591589 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.1739350 0.9271720 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.5218039 0.8951849 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.1019000 0.7285179 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.1658740 0.7924930 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.5137429 0.7605050 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.9594649 0.8328460 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.5476220 0.8008590 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.8954909 0.7688720 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.8089200 0.9355379 -20.46742 -2.1330000 1.00000 0.00000
O shel 0.2207629 0.9675259 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.8728940 0.9995130 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.4755870 0.6022049 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.5395609 0.6661800 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.8874300 0.6341920 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.7685660 0.3951849 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.1804100 0.4271720 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.8325410 0.4591589 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.0401720 0.9135530 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.9761980 0.8495790 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.6283290 0.8815659 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.9191120 0.2924930 -25.03756 -2.1330000 1.00000 0.00000
O shel 0.8551369 0.2285179 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.5072679 0.2605050 -24.26932 -2.1330000 1.00000 0.00000
sbulkenergy -1023.04303000
species 11
Cd core 2.000000
Mn core 2.000000
Mg core 2.000000
Zn core 2.000000
Ni core 2.000000
Co core 2.000000
Fe core 2.000000
Ca core 2.000000
C core 1.343539
O core 1.018487
O shel -2.133000
buck intra
O core O core 4030.30000 0.245497 0.0000000 0.000 2.500
buck
Ca core O shel 2154.06000 0.289118 0.0000000 0.000 10.000
buck inter
O shel O shel 64727.5050 0.198914 21.84357 0.000 15.000
buck
Cd core O shel 4329.81000 0.256300 0.0000000 0.000 10.000
buck
Mg core O shel 1039.58460 0.289329 0.0000000 0.000 10.000
buck
Co core O shel 1095.59850 0.286300 0.0000000 0.000 10.000
buck
Fe core O shel 2152.98610 0.265068 0.0000000 0.000 10.000
buck
Mn core O shel 2000.93570 0.272681 0.0000000 0.000 10.000
buck
Ni core O shel 1634.46190 0.266612 0.0000000 0.000 10.000
buck
Zn core O shel 1029.39000 0.289100 0.0000000 0.000 10.000
morse intra bond
C core O core 5.0000000 2.5228 1.19820 0.0000
spring
O 52.739130 10000.000
three bond intra
C core O core O core 1.7765 120.00
outofplane bond intra
C cor O cor O cor O cor 8.8279
element
covalent 25 0.0000
covalent 26 0.0000
covalent 27 0.0000
covalent 28 0.0000
covalent 30 0.0000
covalent 48 0.0000
end
dump calcite_-114_0.0000.res
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