Skip to content

Instantly share code, notes, and snippets.

@mcocdawc

mcocdawc/MIL53_middle.xyz

Last active August 2, 2017 16:36
Show Gist options
  • Save mcocdawc/513adab051ba9a871b48 to your computer and use it in GitHub Desktop.
Save mcocdawc/513adab051ba9a871b48 to your computer and use it in GitHub Desktop.
Download ZIP
Example coordinate files
Raw
MIL53_middle.xyz
152
produced by gV
C 2.13280000 -5.11650000 -1.42480000
Cr 0.00000000 -3.41100000 0.00000000
O 1.54330000 -4.00450000 -1.08380000
O 1.26580000 -2.79700000 1.36390000
C 1.87270000 -1.70550000 1.74150000
C -1.87270000 -5.11650000 -1.74150000
C -3.55470000 -6.27620000 -2.87400000
O -0.03470000 -1.70550000 -0.94990000
O -1.54330000 -2.81750000 1.08380000
O -1.26580000 -4.02500000 -1.36390000
C -2.13280000 -1.70550000 1.42480000
C -3.97090000 -2.87890000 2.41120000
Cr 0.00000000 0.00000000 0.00000000
O 0.03470000 1.70550000 0.94990000
O 1.54330000 0.59350000 -1.08380000
O 1.26580000 -0.61400000 1.36390000
C 2.13280000 1.70550000 -1.42480000
Cr 0.00000000 3.41100000 0.00000000
O 1.54330000 2.81750000 -1.08380000
O 1.26580000 4.02500000 1.36390000
C 1.87270000 5.11650000 1.74150000
C 3.97090000 2.87890000 -2.41120000
O -1.54330000 -0.59350000 1.08380000
O -1.26580000 0.61400000 -1.36390000
C -1.87270000 1.70550000 -1.74150000
O -1.54330000 4.00450000 1.08380000
O -1.26580000 2.79700000 -1.36390000
C -2.13280000 5.11650000 1.42480000
C 3.55470000 6.27620000 2.87400000
O 0.03470000 -5.11650000 0.94990000
O 1.54330000 -6.22850000 -1.08380000
O -1.26580000 -6.20800000 -1.36390000
O -0.03470000 5.11650000 -0.94990000
O 1.26580000 6.20800000 1.36390000
O -1.54330000 6.22850000 1.08380000
C 3.45262800 -5.12118800 -2.18826200
C 5.26424000 -6.32950700 -3.23620100
C 4.05649800 -6.32950800 -2.53757500
C 5.86811000 -5.12118800 -3.58551400
C 4.05649800 -3.91286700 -2.53757500
C 5.26424000 -3.91286700 -3.23620100
H 5.73474800 -7.27097400 -3.50836900
H 3.58599100 -7.27097400 -2.26540700
H 3.58598900 -2.97140100 -2.26540800
H 5.73474600 -2.97140000 -3.50837000
C 7.13313400 -5.12118800 -4.31727400
H 7.72647300 -4.23727300 -4.06980800
H 7.72574000 -6.00594700 -4.07107700
H 6.95914900 -5.12034000 -5.39631300
H 3.50039100 3.82036600 -2.13903300
C 3.36703000 1.67057900 -2.06188700
C 5.17864200 2.87890000 -3.10982600
C 5.78251200 1.67057900 -3.45913900
H 5.64914800 3.82036700 -3.38199500
C 5.17864200 0.46226000 -3.10982600
C 3.97090000 0.46225900 -2.41120000
H 5.64915000 -0.47920700 -3.38199400
H 3.50039300 -0.47920700 -2.13903200
C 7.04753600 1.67057900 -4.19089900
H 7.64014200 0.78582000 -3.94470200
H 7.64087500 2.55449400 -3.94343300
H 6.87355100 1.67142700 -5.26993800
C 3.16702700 -1.70550000 2.54680200
C 4.94402900 -2.91382000 3.65241400
C 3.75936200 -2.91382000 2.91534000
C 5.53636300 -1.70550000 4.02095200
C 3.75936100 -0.49718000 2.91534000
C 4.94402900 -0.49718000 3.65241400
H 5.40554800 -3.85528700 3.93956200
H 3.29784200 -3.85528700 2.62819300
H 3.29784300 0.44428700 2.62819200
H 5.40554800 0.44428800 3.93956100
C 6.77721800 -1.70550000 4.79298600
H 7.39306900 -0.83847200 4.54082200
H 6.56894200 -1.67183900 5.86540500
H 7.36227100 -2.60618500 4.59032400
H 7.18840800 5.93490800 4.49948100
H 6.36428000 5.10154100 5.82406500
C 6.57255700 5.06788000 4.75164600
H 7.15761000 4.16719500 4.54898300
C 5.33170200 5.06788000 3.97961200
C 4.73936800 6.27620000 3.61107400
H 5.20088600 7.21766700 3.89822100
C 4.73936800 3.85956000 3.61107400
C 2.96236600 5.06788000 2.50546200
H 5.20088700 2.91809300 3.89822100
H 3.09318100 7.21766700 2.58685200
C 3.55470100 3.85956000 2.87400000
H 3.09318100 2.91809300 2.58685200
C -3.45233700 5.11650000 2.18809400
C -5.26394900 6.32482000 3.23603300
C -4.05620700 6.32482000 2.53740700
C -5.86781900 5.11650000 3.58534600
C -4.05620700 3.90818000 2.53740700
C -5.26394900 3.90818000 3.23603300
H -5.73445700 7.26628700 3.50820100
H -3.58570000 7.26628700 2.26523900
H -3.58570000 2.96671300 2.26523900
H -5.73445700 2.96671300 3.50820100
C -7.13284300 5.11650000 4.31710600
H -7.72618300 6.00041400 4.06964000
H -7.72544900 4.23174000 4.07091000
H -6.95885800 5.11734700 5.39614400
H -3.50039200 -3.82036700 2.13903200
C -3.36702900 -1.67058000 2.06188700
C -5.17864100 -2.87890000 3.10982600
H -5.64914900 -3.82036700 3.38199400
C -5.78251200 -1.67058000 3.45913800
C -3.97090000 -0.46226000 2.41120000
C -5.17864100 -0.46226000 3.10982600
H -3.50039200 0.47920700 2.13903200
C -7.04753500 -1.67058000 4.19089900
H -7.64014100 -2.55534000 3.94470200
H -5.64914900 0.47920700 3.38199400
H -7.64087600 -0.78666600 3.94343300
H -6.87355100 -1.66973300 5.26993700
C -3.16702700 1.70550000 -2.54680200
C -4.94402900 2.91382000 -3.65241400
C -3.75936100 2.91382000 -2.91534000
C -5.53636300 1.70550000 -4.02095200
C -3.75936100 0.49718000 -2.91534000
C -4.94402900 0.49718000 -3.65241400
H -5.40554800 3.85528700 -3.93956100
H -3.29784200 3.85528700 -2.62819300
H -3.29784200 -0.44428700 -2.62819300
H -5.40554800 -0.44428700 -3.93956100
C -6.77721800 1.70550000 -4.79298500
H -7.39307000 2.57252700 -4.54082000
H -6.56894300 1.73916000 -5.86540400
H -7.36227100 0.80481400 -4.59032200
H -3.09318100 -7.21766700 -2.58685300
C -5.33170200 -5.06788000 -3.97961200
C -4.73936800 -6.27620000 -3.61107500
C -4.73936800 -3.85956000 -3.61107500
H -7.18840900 -4.20085300 -4.49948000
H -5.20088700 -7.21766700 -3.89822200
H -5.20088700 -2.91809300 -3.89822200
C -6.57255700 -5.06788000 -4.75164500
H -7.15761000 -5.96856600 -4.54898200
H -6.36428200 -5.03422000 -5.82406400
C -2.96236600 -5.06788000 -2.50546300
C -3.55470000 -3.85956000 -2.87400000
H -3.09318100 -2.91809300 -2.58685300
H 0.01136572 -5.73622395 0.31154451
H 2.06392332 -6.88451472 -1.38495785
H -1.75938238 -6.88192012 -1.67099624
H -0.01279947 5.73622338 -0.31149316
H -2.06392332 6.88451472 1.38495785
H 1.75938238 6.88192012 1.67099624
H 0.06719017 1.70550034 1.83930676
H -0.06719017 -1.70550034 -1.83930676
X 0.00000000 -1.70550000 0.00000000
Raw
MIL53_small.xyz
56
produced by gV
O 1.23132200 -4.50087200 0.41299920
C 1.83795900 -3.40984500 0.79043420
O 0.00000000 -3.40984500 -1.89979780
O -1.23132200 -4.50087200 0.41299920
C -1.83795900 -3.40984500 0.79043420
Cr 0.00000000 -1.70508500 -0.95030980
O 0.00000000 0.00000000 0.00000000
O 1.50870200 -1.11184200 -2.03363880
O 1.23132200 -2.31881900 0.41299920
C 2.09794600 0.00000000 -2.37449180
Cr 0.00000000 1.70508500 -0.95030980
O 1.50870200 1.11184200 -2.03363880
O 1.23132200 2.31881900 0.41299920
C 1.83795900 3.40984500 0.79043420
O -1.23132200 -2.31881900 0.41299920
O -1.50870200 -1.11184200 -2.03363880
C -2.09794600 0.00000000 -2.37449180
O 0.00000000 3.40984500 -1.89979780
O -1.23132200 2.31881900 0.41299920
O -1.50870200 1.11184200 -2.03363880
C -1.83795900 3.40984500 0.79043420
O 1.23132200 4.50087200 0.41299920
O -1.23132200 4.50087200 0.41299920
C 3.36242100 0.00000000 -3.10593580
H 3.44405300 -0.88427900 -3.74274080
H 4.21067800 0.00000000 -2.41744580
C 3.07827600 -3.40984500 1.56213220
H 2.94821700 -2.69516700 2.44029820
H 3.39930000 -4.31379500 1.89069420
H 3.88114900 -2.89529800 0.95198220
C -3.07827600 -3.40984500 1.56213220
C -3.36242100 0.00000000 -3.10593580
C 3.07827600 3.40984500 1.56213220
C -3.07827600 3.40984500 1.56213220
H -3.44405300 0.88427900 -3.74274080
H 3.44405300 0.88427900 -3.74274080
H -3.44405300 -0.88427900 -3.74274080
H -4.21067800 0.00000000 -2.41744580
H -2.94821700 2.69516700 2.44029820
H 2.94821700 2.69516700 2.44029820
H -2.94821700 -2.69516700 2.44029820
H -3.39930000 4.31379500 1.89069420
H 3.39930000 4.31379500 1.89069420
H -3.39930000 -4.31379500 1.89069420
H -3.88114900 2.89529800 0.95198220
H 3.88114900 2.89529800 0.95198220
H -3.88114900 -2.89529800 0.95198220
H 0.00000000 3.54345083 -2.77971228
H 1.76927217 5.23536892 0.74769890
H -1.76927217 5.23536892 0.74769890
H 1.76927217 -5.23536892 0.74769890
H -1.76927217 -5.23536892 0.74769890
H 0.00000000 0.00000000 0.89000000
H 0.00000000 4.22827990 -1.55013465
H 0.00000000 -3.54345083 -2.77971228
H 0.00000000 -4.22827990 -1.55013465
Raw
nasty_cube.xyz
125
C 0.0 0.0 0.0
C 0.0 0.0 1.0
C 0.0 0.0 2.0
C 0.0 0.0 3.0
C 0.0 0.0 4.0
C 0.0 1.0 0.0
C 0.0 1.0 1.0
C 0.0 1.0 2.0
C 0.0 1.0 3.0
C 0.0 1.0 4.0
C 0.0 2.0 0.0
C 0.0 2.0 1.0
C 0.0 2.0 2.0
C 0.0 2.0 3.0
C 0.0 2.0 4.0
C 0.0 3.0 0.0
C 0.0 3.0 1.0
C 0.0 3.0 2.0
C 0.0 3.0 3.0
C 0.0 3.0 4.0
C 0.0 4.0 0.0
C 0.0 4.0 1.0
C 0.0 4.0 2.0
C 0.0 4.0 3.0
C 0.0 4.0 4.0
C 1.0 0.0 0.0
C 1.0 0.0 1.0
C 1.0 0.0 2.0
C 1.0 0.0 3.0
C 1.0 0.0 4.0
C 1.0 1.0 0.0
C 1.0 1.0 1.0
C 1.0 1.0 2.0
C 1.0 1.0 3.0
C 1.0 1.0 4.0
C 1.0 2.0 0.0
C 1.0 2.0 1.0
C 1.0 2.0 2.0
C 1.0 2.0 3.0
C 1.0 2.0 4.0
C 1.0 3.0 0.0
C 1.0 3.0 1.0
C 1.0 3.0 2.0
C 1.0 3.0 3.0
C 1.0 3.0 4.0
C 1.0 4.0 0.0
C 1.0 4.0 1.0
C 1.0 4.0 2.0
C 1.0 4.0 3.0
C 1.0 4.0 4.0
C 2.0 0.0 0.0
C 2.0 0.0 1.0
C 2.0 0.0 2.0
C 2.0 0.0 3.0
C 2.0 0.0 4.0
C 2.0 1.0 0.0
C 2.0 1.0 1.0
C 2.0 1.0 2.0
C 2.0 1.0 3.0
C 2.0 1.0 4.0
C 2.0 2.0 0.0
C 2.0 2.0 1.0
C 2.0 2.0 2.0
C 2.0 2.0 3.0
C 2.0 2.0 4.0
C 2.0 3.0 0.0
C 2.0 3.0 1.0
C 2.0 3.0 2.0
C 2.0 3.0 3.0
C 2.0 3.0 4.0
C 2.0 4.0 0.0
C 2.0 4.0 1.0
C 2.0 4.0 2.0
C 2.0 4.0 3.0
C 2.0 4.0 4.0
C 3.0 0.0 0.0
C 3.0 0.0 1.0
C 3.0 0.0 2.0
C 3.0 0.0 3.0
C 3.0 0.0 4.0
C 3.0 1.0 0.0
C 3.0 1.0 1.0
C 3.0 1.0 2.0
C 3.0 1.0 3.0
C 3.0 1.0 4.0
C 3.0 2.0 0.0
C 3.0 2.0 1.0
C 3.0 2.0 2.0
C 3.0 2.0 3.0
C 3.0 2.0 4.0
C 3.0 3.0 0.0
C 3.0 3.0 1.0
C 3.0 3.0 2.0
C 3.0 3.0 3.0
C 3.0 3.0 4.0
C 3.0 4.0 0.0
C 3.0 4.0 1.0
C 3.0 4.0 2.0
C 3.0 4.0 3.0
C 3.0 4.0 4.0
C 4.0 0.0 0.0
C 4.0 0.0 1.0
C 4.0 0.0 2.0
C 4.0 0.0 3.0
C 4.0 0.0 4.0
C 4.0 1.0 0.0
C 4.0 1.0 1.0
C 4.0 1.0 2.0
C 4.0 1.0 3.0
C 4.0 1.0 4.0
C 4.0 2.0 0.0
C 4.0 2.0 1.0
C 4.0 2.0 2.0
C 4.0 2.0 3.0
C 4.0 2.0 4.0
C 4.0 3.0 0.0
C 4.0 3.0 1.0
C 4.0 3.0 2.0
C 4.0 3.0 3.0
C 4.0 3.0 4.0
C 4.0 4.0 0.0
C 4.0 4.0 1.0
C 4.0 4.0 2.0
C 4.0 4.0 3.0
C 4.0 4.0 4.0
Raw
water_dimer.xyz
6
Created by chemcoord http://chemcoord.readthedocs.io/en/latest/
O 0.000000 0.000000 0.000000
H 0.758602 0.000000 0.504284
H 0.260455 0.000000 -0.872893
O 3.000000 0.500000 0.000000
H 3.758602 0.500000 0.504284
H 3.260455 0.500000 -0.872893
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment