/usr/share/gdis/models/natrite_gulpfull.gin is in gdis-data 0.90-5build1.
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# Keywords:
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opti defe conp molmec comp
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# Options:
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title
Natrite - ICSD Collection Code 16024
end
name sodium
cell
8.748063 5.262197 6.225842 90.152461 99.881937 90.087486
fractional 48
Na core 0.0000000 0.0180000 0.0000000 1.00000000 0.49999 0.00000
Na core 0.5000035 0.5179950 0.9999797 1.00000000 0.49999 0.00000
Na core 0.0000015 0.0179891 0.0000036 1.00000000 0.49999 0.00000
Na core 0.5000042 0.5179854 0.9999804 1.00000000 0.49999 0.00000
Na core 0.0000092 0.0179873 0.5000018 1.00000000 0.49999 0.00000
Na core 0.4999860 0.5179846 0.4999738 1.00000000 0.49999 0.00000
Na core 0.0000101 0.0179947 0.5000033 1.00000000 0.49999 0.00000
Na core 0.4999869 0.5179918 0.4999735 1.00000000 0.49999 0.00000
Na core 0.1686026 0.5177008 0.7382382 1.00000000 0.49999 0.00000
Na core 0.6686007 0.0177192 0.7382020 1.00000000 0.49999 0.00000
Na core 0.8313979 0.5182814 0.2617525 1.00000000 0.49999 0.00000
Na core 0.3314005 0.0182580 0.2617497 1.00000000 0.49999 0.00000
Na core 0.8313979 0.5182814 0.2617525 1.00000000 0.49999 0.00000
Na core 0.3314002 0.0182582 0.2617499 1.00000000 0.49999 0.00000
Na core 0.1686025 0.5177008 0.7382382 1.00000000 0.49999 0.00000
Na core 0.6686005 0.0177194 0.7382022 1.00000000 0.49999 0.00000
C core 0.1628882 0.5183575 0.2496650 0.71200000 0.49999 0.00000
C core 0.6628884 0.0183651 0.2496561 0.71200000 0.49999 0.00000
C core 0.8371151 0.5176283 0.7503171 0.71200000 0.49999 0.00000
C core 0.3371094 0.0176130 0.7503180 0.71200000 0.49999 0.00000
C core 0.8371151 0.5176281 0.7503169 0.71200000 0.49999 0.00000
C core 0.3371093 0.0176131 0.7503181 0.71200000 0.49999 0.00000
C core 0.1628882 0.5183573 0.2496649 0.71200000 0.49999 0.00000
C core 0.6628883 0.0183651 0.2496562 0.71200000 0.49999 0.00000
O1 core 0.1181924 0.3147465 0.3275945 -0.9039999 0.49999 0.00000
O1 core 0.6181766 0.8148034 0.3276395 -0.9039999 0.49999 0.00000
O1 core 0.8819025 0.3124205 0.6747841 -0.9039999 0.49999 0.00000
O1 core 0.3818635 0.8123534 0.6748254 -0.9039999 0.49999 0.00000
O1 core 0.8818280 0.7212448 0.6724172 -0.9039999 0.49999 0.00000
O1 core 0.3818244 0.2211709 0.6723338 -0.9039999 0.49999 0.00000
O1 core 0.1181050 0.7235669 0.3252038 -0.9039999 0.49999 0.00000
O1 core 0.6181237 0.2236220 0.3251373 -0.9039999 0.49999 0.00000
O1 core 0.2978499 0.5180664 0.2022750 -0.9039999 0.49999 0.00000
O1 core 0.7671302 0.0172801 0.1317471 -0.9039999 0.49999 0.00000
O1 core 0.7328394 0.5186654 0.8681783 -0.9039999 0.49999 0.00000
O1 core 0.2021419 0.0180000 0.7977053 -0.9039999 0.49999 0.00000
O1 core 0.7021313 0.5179103 0.7976397 -0.9039999 0.49999 0.00000
O1 core 0.2328628 0.0187126 0.8682239 -0.9039999 0.49999 0.00000
O1 core 0.2671653 0.5173294 0.1317897 -0.9039999 0.49999 0.00000
O1 core 0.7978687 0.0179833 0.2023118 -0.9039999 0.49999 0.00000
O1 core 0.0878918 0.7224464 0.2593520 -0.9039999 0.49999 0.00000
O1 core 0.5879110 0.2224787 0.2593006 -0.9039999 0.49999 0.00000
O1 core 0.9120181 0.7217531 0.7385469 -0.9039999 0.49999 0.00000
O1 core 0.4120331 0.2216962 0.7384733 -0.9039999 0.49999 0.00000
O1 core 0.9121077 0.3135376 0.7406529 -0.9039999 0.49999 0.00000
O1 core 0.4120804 0.8134906 0.7406575 -0.9039999 0.49999 0.00000
O1 core 0.0879867 0.3142313 0.2614667 -0.9039999 0.49999 0.00000
O1 core 0.5879732 0.8142731 0.2615040 -0.9039999 0.49999 0.00000
species 4
Na core 1.000000
C core 0.712000
O core -0.904000
O1 core -0.904000
buck inter
O core Na core 1738.4100 0.265000 0.0000 0.000 12.000
buck
O1 core O1 core 5622.2300 0.245497 0.0000 1.000 2.500
buck inter
O1 core O1 core 77769.030 0.200000 25.980 1.000 15.000
morse intra bond
C core O1 core 5.7000000 2.7406 1.20172 0.0000
three bond intra
C core O1 core O1 core 1.1270 120.00
torsion intra
O1 cor C cor O1 cor O1 cor .18000 -2 0.0000 &
1.50 1.50 2.00 2.00
stepmx opt 0.300000
print 1
switch_min rfo gnorm 0.100000
dump test.gin
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