Upload 8 files

src/sample_structures/C2H6.xyz

@@ -0,0 +1,10 @@
+8
+Ethane molecule
+C  0.0  0.0  0.0
+C  0.0  0.0  1.54
+H  1.02  0.0  -0.37
+H  -0.51  0.88  -0.37
+H  -0.51  -0.88  -0.37
+H  0.51  -0.88  1.91
+H  0.51  0.88  1.91
+H  -1.02  0.0  1.91

src/sample_structures/C6H6.xyz

@@ -0,0 +1,14 @@
+12
+Benzene molecule
+C  0.0  1.4  0.0
+C  1.212  0.7  0.0
+C  1.212  -0.7  0.0
+C  0.0  -1.4  0.0
+C  -1.212  -0.7  0.0
+C  -1.212  0.7  0.0
+H  0.0  2.48  0.0
+H  2.147  1.24  0.0
+H  2.147  -1.24  0.0
+H  0.0  -2.48  0.0
+H  -2.147  -1.24  0.0
+H  -2.147  1.24  0.0

src/sample_structures/CH4.xyz

@@ -0,0 +1,7 @@
+5
+Methane molecule
+C  0.0  0.0  0.0
+H  0.63  0.63  0.63
+H  -0.63  -0.63  0.63
+H  -0.63  0.63  -0.63
+H  0.63  -0.63  -0.63

src/sample_structures/H2O.xyz

@@ -0,0 +1,5 @@
+3
+Water molecule
+O  0.0  0.0  0.0
+H  0.0  0.77  0.59
+H  0.0  -0.77  0.59

src/sample_structures/caffeine.xyz

@@ -0,0 +1,26 @@
+24
+2519
+O  0.47000000  2.56880000  0.00060000
+O -3.12710000 -0.44360000 -0.00030000
+N -0.96860000 -1.31250000  0.00000000
+N  2.21820000  0.14120000 -0.00030000
+N -1.34770000  1.07970000 -0.00010000
+N  1.41190000 -1.93720000  0.00020000
+C  0.85790000  0.25920000 -0.00080000
+C  0.38970000 -1.02640000 -0.00040000
+C  0.03070000  1.42200000 -0.00060000
+C -1.90610000 -0.24950000 -0.00040000
+C  2.50320000 -1.19980000  0.00030000
+C -1.42760000 -2.69600000  0.00080000
+C  3.19260000  1.20610000  0.00030000
+C -2.29690000  2.18810000  0.00070000
+H  3.51630000 -1.57870000  0.00080000
+H -1.04510000 -3.19730000 -0.89370000
+H -2.51860000 -2.75960000  0.00110000
+H -1.04470000 -3.19630000  0.89570000
+H  4.19920000  0.78010000  0.00020000
+H  3.04680000  1.80920000 -0.89920000
+H  3.04660000  1.80830000  0.90040000
+H -1.80870000  3.16510000 -0.00030000
+H -2.93220000  2.10270000  0.88810000
+H -2.93460000  2.10210000 -0.88490000

src/sample_structures/caffeine.xyz:Zone.Identifier

@@ -0,0 +1,4 @@
+[ZoneTransfer]
+ZoneId=3
+ReferrerUrl=https://riper-tools.streamlit.app/~/+/PubChem_to_RIPER
+HostUrl=https://riper-tools.streamlit.app/~/+/media/ba8c49b0e6b9ffe9e4607b08f2b8b485a3af0049f82ee5f70f24dece.xyz

src/sample_structures/ibuprofen.xyz

@@ -0,0 +1,35 @@
+33
+3672
+O -4.44570000 -1.00320000  0.41130000
+O -2.40050000 -1.91140000  0.05310000
+C  3.90240000 -0.44110000  0.03620000
+C  3.14860000  0.81940000 -0.43130000
+C  1.65280000  0.73930000 -0.24720000
+C -1.09460000  0.59350000  0.09010000
+C -2.57280000  0.51520000  0.27190000
+C  3.60760000 -0.77600000  1.50050000
+C  3.52390000 -1.62990000 -0.85050000
+C  0.86900000  0.22810000 -1.26950000
+C  1.08970000  1.17910000  0.94050000
+C -0.51350000  0.15490000 -1.09980000
+C -0.29290000  1.10570000  1.11020000
+C -3.37360000  1.34950000 -0.74860000
+C -3.10040000 -0.92330000  0.23320000
+H  4.97750000 -0.25270000 -0.07350000
+H  3.37890000  1.02420000 -1.48540000
+H  3.52980000  1.69070000  0.11820000
+H -2.82430000  0.88960000  1.27390000
+H  2.57940000 -1.11670000  1.65740000
+H  3.79580000  0.08790000  2.14620000
+H  4.26580000 -1.58490000  1.83750000
+H  4.17780000 -2.48140000 -0.63010000
+H  2.49640000 -1.96880000 -0.68630000
+H  3.64940000 -1.38950000 -1.91150000
+H  1.30840000 -0.10990000 -2.20350000
+H  1.70240000  1.58550000  1.73980000
+H -1.12080000 -0.24490000 -1.90750000
+H -0.72900000  1.45340000  2.04300000
+H -3.00120000  2.37920000 -0.78400000
+H -3.30320000  0.92940000 -1.75820000
+H -4.43570000  1.38950000 -0.48350000
+H -4.76390000 -1.93050000  0.37820000

src/sample_structures/ibuprofen.xyz:Zone.Identifier

@@ -0,0 +1,4 @@
+[ZoneTransfer]
+ZoneId=3
+ReferrerUrl=https://riper-tools.streamlit.app/~/+/PubChem_to_RIPER
+HostUrl=https://riper-tools.streamlit.app/~/+/media/8cf2bd9592b0f607fbf1c90ca9ef57d70398a74004428f856cafe756.xyz