From c14773f314791ea39d7832451ffdcd1445b95e0c Mon Sep 17 00:00:00 2001 From: XuShuqi7 <93733107+XuShuqi7@users.noreply.github.com> Date: Tue, 23 Apr 2024 15:58:18 +0200 Subject: [PATCH] Delete ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-clathrate_mag.ncmat --- ...dos_hydrogenated_THFO2-clathrate_mag.ncmat | 789 ------------------ 1 file changed, 789 deletions(-) delete mode 100644 ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-clathrate_mag.ncmat diff --git a/ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-clathrate_mag.ncmat b/ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-clathrate_mag.ncmat deleted file mode 100644 index ff34408..0000000 --- a/ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-clathrate_mag.ncmat +++ /dev/null @@ -1,789 +0,0 @@ -NCMAT v5 -# -# This ncmat file is generated by Shuqi Xu on behalf of the Work Package 2 of the -# HighNESS project. -# -# The objective is to take into account the physics of inelastic magnetic scattering -# of oxygen. We firstly prepared a ncmat file for the Gamma phase of solid oxygen and -# then added a supplementray section "@CUSTOM_MAGSCAT" to use the magnetic scattering -# plugin: https://github.com/highness-eu/ncplugin-MagScat -# -# The first four parameters represent respectively the magnetic scattering cross section -# (barn), half width at half maximum of the magnetic form factor (1/nm), zero‐field -# splitting constant (eV) and the HWHM parameter (eV) which phenomenologically accounts -# for the magnetic peak broadening at elevated temperatures. -# The last term i is an integer with 1 for magnetic up-scattering, -# -1 for down-scattering, and 0 for elastic scattering. If i is omitted, the magnetic total -# (including both inelastic and elastic) scattering is considered. -# -# Please be aware that the neutron nucleus scattering components should not be used -# when we only need the magnetic scattering physics. -# -# The phonon density of states (PDOS) of oxygen is the same as hydrogenated THF+O2-clathrate -# provided by Marco Bernasconi and Omar Abou El Kheir from Università di Milano-Bicocca. -# -# Gamma phase of solid oxygen (gamma-O2) -# -# Crystal structure was converted from the cif file of the entry 0015160 in the AMCSD. -# Additional reference: -# Cox D E, Samuelsen E J, Ceckurts K H -# Physical Review B7 (1973) 3102-3111 -# Neutron-Diffraction determination of the crystal structure and magnetic form -# factor of gamma-oxygen -# -# The site occupancy of oxygen atom 0.25 is not taken into account in this ncmat file. -# The occupancy can be considered by adding: -# @ATOMDB -# #Note: Emulating site_occupancy=0.25 for O by hijacking Og299 to play the role as "sterile O". -# Og299 1.007975973752u 0fm 0b 0b -# O is 0.25 O 0.75 Og299 -# -# Remarks: the PDOS was updated in December 2023 by Omar and Marco. -# -#NCRYSTALMATCFG[temp=1K] -@CUSTOM_MAGSCAT - 3.66 1.5 0.4e-3 0. -@CELL - cubic 6.78 -@SPACEGROUP - 223 -@ATOMPOSITIONS - O 0.04360 0.04360 0.04360 - O 0.03400 0.25160 0.41510 -@DYNINFO - element O - fraction 1 - type vdos - vdos_egrid .0015304065183508 .45498572167187 - vdos_density .0499857 .0504167 .0535228 .055684 .0573982 .0597505 .0593479 - .0618064 .0604721 .0630361 .0645002 .0636522 .0669305 .0663845 .0641899 - .0653042 .0643382 .0646634 .066971 .0677606 .0673498 .0653374 .0657741 - .0643346 .0654217 .0644705 .0651864 .0683956 .0653697 .0659315 .0628437 - .0645869 .0620085 .0600997 .0574235 .0558743 .0554419 .050402 .0503538 - .0476978 .0468128 .0462573 .0472982 .0455358 .0465217 .0468999 .0493951 - .0506994 .0517894 .0535791 .0560615 .0566947 .0583519 .0609293 .0605107 - .0672322 .0655136 .0682719 .0663783 .0679176 .067233 .0674436 .0644109 - .0644073 .06557 .0678452 .0694714 .0706346 .0714094 .0693996 .0703733 - .0723306 .0744557 .0733663 .0718281 .0715527 .0705467 .0699452 .0684137 - .0654601 .0671453 .0675413 .0685279 .0715715 .0708449 .0763899 .0799767 - 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