From 8be57706eefb7102d3acea7d71e9b35dcb47726e Mon Sep 17 00:00:00 2001 From: XuShuqi7 <93733107+XuShuqi7@users.noreply.github.com> Date: Wed, 10 Aug 2022 09:25:11 +0200 Subject: [PATCH] Add files via upload --- ...D2O_8TDF_sg227_ClathrateHydrates-sII.ncmat | 569 ++++++++++++++++++ ...H2O_8THF_sg227_ClathrateHydrates-sII.ncmat | 569 ++++++++++++++++++ 2 files changed, 1138 insertions(+) create mode 100644 data/ncplugin-MagScat_136D2O_8TDF_sg227_ClathrateHydrates-sII.ncmat create mode 100644 data/ncplugin-MagScat_136H2O_8THF_sg227_ClathrateHydrates-sII.ncmat diff --git a/data/ncplugin-MagScat_136D2O_8TDF_sg227_ClathrateHydrates-sII.ncmat b/data/ncplugin-MagScat_136D2O_8TDF_sg227_ClathrateHydrates-sII.ncmat new file mode 100644 index 0000000..f8ee9bc --- /dev/null +++ b/data/ncplugin-MagScat_136D2O_8TDF_sg227_ClathrateHydrates-sII.ncmat @@ -0,0 +1,569 @@ +NCMAT v5 +# +# Structure II (sII) clathrate hydrates +# +# Structure and PDOS provided by Sara Laporte from Milano +# The cage structure is formed by 136 D2O molecules. +# 8 deuterated tetrahydrofuran (TDF) with the formula (CD2)4O are located +# in 8 large cages. +# To differentiate the deuterium and oxygen atoms, X1 and X2 are +# used for the atoms in TDF. +# Total atoms: 136 * 3 + 8 * 13 = 512 +# Fraction of atoms: +# C: 4 * 8 / 512 = 1/16 +# X1: 8 * 8 / 512 = 1/8 +# X2: 1 * 8 / 512 = 1/64 +# D: 2 * 136 / 512 = 17/32 +# O: 1 * 136 / 512 = 17/64 +# +#NCRYSTALMATCFG[temp=1K] +@ATOMDB + X1 is D + X2 is O +@CELL + cubic 17.13 +@SPACEGROUP + 227 +@ATOMPOSITIONS + C 0.650613 0.632750 0.546818 + C 0.650613 0.132750 0.046818 + C 0.150613 0.132750 0.546818 + C 0.150613 0.632750 0.046818 + C 0.581903 0.665207 0.593870 + C 0.581903 0.165207 0.093812 + C 0.081903 0.165207 0.593812 + C 0.081903 0.665207 0.093812 + C 0.605312 0.644367 0.677758 + C 0.605254 0.144367 0.177758 + C 0.105254 0.144367 0.677758 + C 0.105312 0.644367 0.177758 + C 0.643433 0.564857 0.665849 + C 0.643433 0.064857 0.165849 + C 0.143433 0.064857 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2.145802e-03 2.145605e-03 2.130059e-03 2.102263e-03 2.067056e-03 2.029981e-03 1.996149e-03 1.969259e-03 1.951016e-03 1.941063e-03 1.937373e-03 1.936981e-03 1.936812e-03 1.934401e-03 1.928328e-03 1.918337e-03 1.905138e-03 1.890042e-03 1.874540e-03 1.859958e-03 1.847279e-03 1.837125e-03 1.829884e-03 1.825884e-03 1.825538e-03 1.829404e-03 1.838113e-03 1.852204e-03 1.871911e-03 1.896965e-03 1.926469e-03 1.958897e-03 1.992184e-03 2.023911e-03 2.051510e-03 2.072448e-03 2.084372e-03 2.085207e-03 2.073243e-03 2.047260e-03 2.006714e-03 1.952001e-03 1.884730e-03 1.807949e-03 1.726188e-03 1.645264e-03 1.571796e-03 1.512486e-03 1.473264e-03 1.458467e-03 1.470207e-03 1.508055e-03 1.569101e-03 1.648363e-03 1.739457e-03 1.835400e-03 1.929400e-03 2.015528e-03 2.089208e-03 2.147487e-03 2.189124e-03 2.214511e-03 2.225474e-03 2.224979e-03 2.216763e-03 2.204899e-03 2.193340e-03 2.185463e-03 2.183681e-03 2.189169e-03 2.201754e-03 2.219974e-03 2.241322e-03 2.262614e-03 2.280434e-03 2.291586e-03 2.293493e-03 2.284487e-03 2.263963e-03 2.232401e-03 2.191272e-03 2.142871e-03 2.090112e-03 2.036338e-03 1.985137e-03 1.940172e-03 1.904995e-03 1.882791e-03 1.876048e-03 1.886163e-03 1.913027e-03 1.954728e-03 2.007461e-03 2.065793e-03 2.123302e-03 2.173559e-03 2.211276e-03 2.233372e-03 2.239685e-03 2.233094e-03 2.218970e-03 2.204033e-03 2.194884e-03 2.196576e-03 2.211588e-03 2.239484e-03 2.277319e-03 2.320660e-03 2.364912e-03 2.406565e-03 2.443994e-03 2.477629e-03 2.509456e-03 2.542036e-03 2.577364e-03 2.615912e-03 2.656152e-03 2.694729e-03 2.727238e-03 2.749410e-03 2.758375e-03 2.753648e-03 2.737515e-03 2.714691e-03 2.691278e-03 2.673287e-03 2.665117e-03 2.668402e-03 2.681588e-03 2.700365e-03 2.718876e-03 2.731361e-03 2.733815e-03 2.725174e-03 2.707738e-03 2.686698e-03 2.668919e-03 2.661301e-03 2.669139e-03 2.694889e-03 2.737606e-03 2.793152e-03 2.855055e-03 2.915786e-03 2.968109e-03 3.006216e-03 3.026421e-03 3.027325e-03 3.009535e-03 2.975079e-03 2.926743e-03 2.867527e-03 2.800350e-03 2.728036e-03 2.653510e-03 2.580092e-03 2.511714e-03 2.452927e-03 2.408644e-03 2.383609e-03 2.381690e-03 2.405166e-03 2.454168e-03 2.526442e-03 2.617511e-03 2.721215e-03 2.830517e-03 2.938357e-03 3.038365e-03 3.125253e-03 3.194843e-03 3.243828e-03 3.269438e-03 3.269255e-03 3.241332e-03 3.184653e-03 3.099806e-03 2.989621e-03 2.859489e-03 2.717151e-03 2.571912e-03 2.433419e-03 2.310261e-03 2.208731e-03 2.132017e-03 2.079959e-03 2.049367e-03 2.034769e-03 2.029378e-03 2.026076e-03 2.018279e-03 2.000577e-03 1.969143e-03 1.921917e-03 1.858607e-03 1.780541e-03 1.690402e-03 1.591881e-03 1.489285e-03 1.387125e-03 1.289741e-03 1.200980e-03 1.123973e-03 1.061001e-03 1.013474e-03 9.819881e-04 9.664595e-04 9.662895e-04 9.805451e-04 1.008119e-03 1.047850e-03 1.098572e-03 1.159106e-03 1.228177e-03 1.304295e-03 1.385622e-03 1.469873e-03 1.554271e-03 1.635604e-03 1.710362e-03 1.774985e-03 1.826160e-03 1.861156e-03 1.878123e-03 1.876328e-03 1.856263e-03 1.819598e-03 1.768978e-03 1.707670e-03 1.639129e-03 1.566539e-03 1.492415e-03 1.418352e-03 1.344946e-03 1.271926e-03 1.198445e-03 1.123504e-03 1.046393e-03 9.670996e-04 8.865873e-04 8.069185e-04 7.311909e-04 6.633073e-04 6.076132e-04 5.684553e-04 5.497164e-04 5.543835e-04 5.841931e-04 6.393889e-04 7.186117e-04 8.189280e-04 9.359946e-04 1.064342e-03 1.197756e-03 1.329718e-03 1.453888e-03 1.564562e-03 1.657108e-03 1.728311e-03 1.776633e-03 1.802335e-03 1.807449e-03 1.795579e-03 1.771513e-03 1.740679e-03 1.708483e-03 1.679639e-03 1.657586e-03 1.644138e-03 1.639428e-03 1.642184e-03 1.650284e-03 1.661469e-03 1.674040e-03 1.687403e-03 1.702306e-03 1.720753e-03 1.745624e-03 1.780098e-03 1.827024e-03 1.888369e-03 1.964823e-03 2.055625e-03 2.158567e-03 2.270166e-03 2.385926e-03 2.500663e-03 2.608858e-03 2.705032e-03 2.784139e-03 2.841984e-03 2.875646e-03 2.883867e-03 2.867356e-03 2.828918e-03 2.773320e-03 2.706861e-03 2.636625e-03 2.569510e-03 2.511207e-03 2.465319e-03 2.432861e-03 2.412268e-03 2.399948e-03 2.391275e-03 2.381769e-03 2.368205e-03 2.349348e-03 2.326172e-03 2.301528e-03 2.279386e-03 2.263875e-03 2.258394e-03 2.265003e-03 2.284219e-03 2.315191e-03 2.356149e-03 2.404905e-03 2.459240e-03 2.517047e-03 2.576219e-03 2.634419e-03 2.688897e-03 2.736545e-03 2.774272e-03 2.799649e-03 2.811621e-03 2.811010e-03 2.800569e-03 2.784487e-03 2.767442e-03 2.753470e-03 2.745007e-03 2.742420e-03 2.744167e-03 2.747518e-03 2.749581e-03 2.748290e-03 2.743047e-03 2.734850e-03 2.725940e-03 2.719128e-03 2.717085e-03 2.721799e-03 2.734351e-03 2.755018e-03 2.783564e-03 2.819587e-03 2.862732e-03 2.912708e-03 2.969087e-03 3.030977e-03 3.096670e-03 3.163399e-03 3.227256e-03 3.283309e-03 3.325897e-03 3.349058e-03 3.347067e-03 3.315043e-03 3.249621e-03 3.149622e-03 3.016657e-03 2.855519e-03 2.674251e-03 2.483756e-03 2.296911e-03 2.127252e-03 1.987375e-03 1.887318e-03 1.833183e-03 1.826276e-03 1.862930e-03 1.935087e-03 2.031553e-03 2.139704e-03 2.247353e-03 2.344409e-03 2.424046e-03 2.483186e-03 2.522273e-03 2.544474e-03 2.554566e-03 2.557795e-03 2.558967e-03 2.561911e-03 2.569309e-03 2.582810e-03 2.603241e-03 2.630773e-03 2.664945e-03 2.704556e-03 2.747537e-03 2.790923e-03 2.831112e-03 2.864436e-03 2.888032e-03 2.900814e-03 2.904293e-03 2.902934e-03 2.903849e-03 2.915767e-03 2.947432e-03 3.005767e-03 3.094249e-03 3.211916e-03 3.353267e-03 3.509105e-03 3.668119e-03 3.818815e-03 3.951367e-03 4.058996e-03 4.138668e-03 4.191052e-03 4.219877e-03 4.230874e-03 4.230550e-03 4.224980e-03 4.218773e-03 4.214321e-03 4.211427e-03 4.207364e-03 4.197390e-03 4.175686e-03 4.136592e-03 4.075947e-03 3.992290e-03 3.887649e-03 3.767718e-03 3.641298e-03 3.519043e-03 3.411712e-03 3.328274e-03 3.274285e-03 3.250938e-03 3.255042e-03 3.279941e-03 3.317134e-03 3.358176e-03 3.396350e-03 3.427736e-03 3.451480e-03 3.469353e-03 3.484868e-03 3.502279e-03 3.525745e-03 3.558748e-03 3.603757e-03 3.662006e-03 3.733288e-03 3.815774e-03 3.905943e-03 3.998737e-03 4.088039e-03 4.167440e-03 4.231145e-03 4.274800e-03 4.296069e-03 4.294832e-03 4.273041e-03 4.234317e-03 4.183436e-03 4.125803e-03 4.066978e-03 4.012270e-03 3.966375e-03 3.933085e-03 3.915020e-03 3.913441e-03 3.928117e-03 3.957307e-03 3.997889e-03 4.045714e-03 4.096211e-03 4.145221e-03 4.189916e-03 4.229579e-03 4.265946e-03 4.302910e-03 4.345534e-03 4.398533e-03 4.464608e-03 4.543082e-03 4.629263e-03 4.714745e-03 4.788629e-03 4.839375e-03 4.856816e-03 4.833866e-03 4.767493e-03 4.658794e-03 4.512200e-03 4.334119e-03 4.131427e-03 3.910265e-03 3.675457e-03 3.430682e-03 3.179281e-03 2.925373e-03 2.674881e-03 2.436092e-03 2.219485e-03 2.036783e-03 1.899372e-03 1.816383e-03 1.792841e-03 1.828304e-03 1.916328e-03 2.044991e-03 2.198472e-03 2.359479e-03 2.512070e-03 2.644282e-03 2.749944e-03 2.829224e-03 2.887744e-03 2.934486e-03 2.979067e-03 3.029145e-03 3.088668e-03 3.157389e-03 3.231640e-03 3.305954e-03 3.374849e-03 3.434161e-03 3.481535e-03 3.516109e-03 3.537780e-03 3.546562e-03 3.542433e-03 3.525767e-03 3.498018e-03 3.462166e-03 3.422411e-03 3.382968e-03 3.346235e-03 3.311011e-03 3.271593e-03 3.218344e-03 3.139879e-03 3.026371e-03 2.873076e-03 2.682991e-03 2.467779e-03 2.246624e-03 2.043237e-03 1.881749e-03 1.782473e-03 1.758452e-03 1.813488e-03 1.941905e-03 2.129942e-03 2.358316e-03 2.605343e-03 2.849936e-03 3.073912e-03 3.263279e-03 3.408433e-03 3.503497e-03 3.545225e-03 3.531959e-03 3.463047e-03 3.338865e-03 3.161388e-03 2.934978e-03 2.666996e-03 2.367913e-03 2.050726e-03 1.729762e-03 1.419123e-03 1.131119e-03 8.750392e-04 6.564786e-04 4.772956e-04 3.361037e-04 2.291183e-04 1.511316e-04 9.642496e-05 5.948494e-05 3.547022e-05 2.043733e-05 1.137519e-05 6.114237e-06 3.172891e-06 1.589208e-06 7.680806e-07 3.581166e-07 1.610382e-07 6.982667e-08 2.918797e-08 1.175935e-08 4.565262e-09 1.707336e-09 6.151174e-10 2.133948e-10 7.051924e-11 2.257801e-11 6.874145e-12 1.600016e-12 2.370395e-13 0.000000e+00 diff --git a/data/ncplugin-MagScat_136H2O_8THF_sg227_ClathrateHydrates-sII.ncmat b/data/ncplugin-MagScat_136H2O_8THF_sg227_ClathrateHydrates-sII.ncmat new file mode 100644 index 0000000..fde3131 --- /dev/null +++ b/data/ncplugin-MagScat_136H2O_8THF_sg227_ClathrateHydrates-sII.ncmat @@ -0,0 +1,569 @@ +NCMAT v5 +# +# Structure II (sII) clathrate hydrates +# +# Structure and PDOS provided by Sara Laporte from Milano +# The cage structure is formed by 136 H2O molecules. +# 8 tetrahydrofuran (THF) with the formula (CH2)4O are located +# in 8 large cages. +# To differentiate the hydrogen and oxygen atoms, X1 and X2 are +# used for the atoms in THF. +# Total atoms: 136 * 3 + 8 * 13 = 512 +# Fraction of atoms: +# C: 4 * 8 / 512 = 1/16 +# X1: 8 * 8 / 512 = 1/8 +# X2: 1 * 8 / 512 = 1/64 +# H: 2 * 136 / 512 = 17/32 +# O: 1 * 136 / 512 = 17/64 +# +#NCRYSTALMATCFG[temp=1K] +@ATOMDB + X1 is H + X2 is O +@CELL + cubic 17.13 +@SPACEGROUP + 227 +@ATOMPOSITIONS + C 0.650613 0.632750 0.546818 + C 0.650613 0.132750 0.046818 + C 0.150613 0.132750 0.546818 + C 0.150613 0.632750 0.046818 + C 0.581903 0.665207 0.593870 + C 0.581903 0.165207 0.093812 + C 0.081903 0.165207 0.593812 + C 0.081903 0.665207 0.093812 + C 0.605312 0.644367 0.677758 + C 0.605254 0.144367 0.177758 + C 0.105254 0.144367 0.677758 + C 0.105312 0.644367 0.177758 + C 0.643433 0.564857 0.665849 + C 0.643433 0.064857 0.165849 + C 0.143433 0.064857 0.665849 + C 0.143433 0.564857 0.165849 + C 0.398832 0.413835 0.309983 + C 0.398832 0.913835 0.809983 + C 0.898832 0.913835 0.309983 + C 0.898832 0.413835 0.809983 + C 0.316054 0.386515 0.327554 + C 0.316054 0.886515 0.827554 + C 0.815995 0.886515 0.327554 + C 0.815995 0.386515 0.827554 + C 0.323526 0.361821 0.413310 + C 0.323526 0.861821 0.913310 + C 0.823526 0.861821 0.413310 + C 0.823526 0.361821 0.913310 + C 0.406013 0.327320 0.416229 + C 0.406013 0.827321 0.916229 + C 0.906013 0.827321 0.416229 + C 0.906013 0.327320 0.916229 + X1 0.696147 0.677466 0.538179 + X1 0.696147 0.177466 0.038179 + X1 0.196147 0.177466 0.538179 + X1 0.196147 0.677466 0.038179 + X1 0.633158 0.610158 0.489434 + X1 0.133158 0.110158 0.489434 + X1 0.527321 0.635377 0.577992 + X1 0.527321 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