From 1f11b189018c16e19ff5e93e738a8361c202907a Mon Sep 17 00:00:00 2001 From: XuShuqi7 <93733107+XuShuqi7@users.noreply.github.com> Date: Fri, 2 Dec 2022 16:54:06 +0100 Subject: [PATCH] Add files via upload --- ...D2O_8THF_sg227_ClathrateHydrates-sII.ncmat | 568 +++++++++++++++++ ...H2O_8TDF_sg227_ClathrateHydrates-sII.ncmat | 569 ++++++++++++++++++ 2 files changed, 1137 insertions(+) create mode 100644 data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat create mode 100644 data/ncplugin-MagScat_136H2O_8TDF_sg227_ClathrateHydrates-sII.ncmat diff --git a/data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat b/data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat new file mode 100644 index 0000000..3880292 --- /dev/null +++ b/data/ncplugin-MagScat_136D2O_8THF_sg227_ClathrateHydrates-sII.ncmat @@ -0,0 +1,568 @@ +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 tetrahydrofuran (THF) with the formula (CH2)4O are located +# in 8 large cages. +# To differentiate the oxygen atoms, X1 is +# used for the atoms in THF. +# Total atoms: 136 * 3 + 8 * 13 = 512 +# Fraction of atoms: +# C: 4 * 8 / 512 = 1/16 +# H: 8 * 8 / 512 = 1/8 +# X1: 1 * 8 / 512 = 1/64 +# D: 2 * 136 / 512 = 17/32 +# O: 1 * 136 / 512 = 17/64 +# +#NCRYSTALMATCFG[temp=1K] +@ATOMDB + X1 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 + H 0.696147 0.677466 0.538179 + H 0.696147 0.177466 0.038179 + H 0.196147 0.177466 0.538179 + H 0.196147 0.677466 0.038179 + H 0.633158 0.610158 0.489434 + H 0.133158 0.110158 0.489434 + H 0.527321 0.635377 0.577992 + H 0.527321 0.135377 0.077992 + H 0.027320 0.135318 0.577992 + H 0.027320 0.635377 0.077992 + H 0.573555 0.727963 0.584647 + H 0.573555 0.227963 0.084647 + H 0.073555 0.227963 0.584647 + H 0.073555 0.727963 0.084647 + H 0.555575 0.642615 0.717980 + H 0.555575 0.142615 0.217980 + H 0.055575 0.142615 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0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 diff --git a/data/ncplugin-MagScat_136H2O_8TDF_sg227_ClathrateHydrates-sII.ncmat b/data/ncplugin-MagScat_136H2O_8TDF_sg227_ClathrateHydrates-sII.ncmat new file mode 100644 index 0000000..136e7b2 --- /dev/null +++ b/data/ncplugin-MagScat_136H2O_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 H2O molecules. +# 8 deuterated tetrahydrofuran (TDF) with the formula (CD2)4O are located +# in 8 large cages. +# To differentiate the oxygen atoms, X1 is +# used for the atoms in TDF. +# Total atoms: 136 * 3 + 8 * 13 = 512 +# Fraction of atoms: +# C: 4 * 8 / 512 = 1/16 +# D: 8 * 8 / 512 = 1/8 +# X1: 1 * 8 / 512 = 1/64 +# H: 2 * 136 / 512 = 17/32 +# O: 1 * 136 / 512 = 17/64 +# +#NCRYSTALMATCFG[temp=1K] +@ATOMDB + X1 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 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