Commit 80f3c043 authored by Holly Judge's avatar Holly Judge
Browse files

Updates to README and ARCH files

parent bf19ec95
# Irene ARCH file
# module load feature/openmpi/mpi_compiler/gcc
# module load flavor/openmpi
# module load gnu/8.3.0
# module load mkl
CC = mpicc
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /ccc/work/cont005/pa5489/judgehol/CP2K/cp2k-8.1/data
CP2K_ROOT = /ccc/work/cont005/pa5489/judgehol/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
# Options
DFLAGS = -D__FFTW3 -D__MKL -D__LIBXSMM \
-D__LIBINT -D__MAX_CONTR=4 -D__LIBXC \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O2 -g -funroll-loops -ftree-vectorize -std=f2008 \
-ffree-form -mtune=native -fno-math-errno -ffree-line-length-none
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(MKLROOT)/include -m64 \
-I$(CP2K_ROOT)/libs/libxsmm/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(CP2K_ROOT)/libs/fftw/include
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
-L$(CP2K_ROOT)/libs/fftw/lib -lfftw3 -lfftw3_threads -lz -ldl -lstdc++ \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a ${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
-lpthread -lm
# CP2K arch file for Juwels psmp
# module load GCC, ParastationMPI/5.2.2-1 FFTW/3.3.8 imkl/2019.5.281
CC = mpicc
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /p/project/prpb92/CP2K/cp2k-8.1/data
CP2K_ROOT = /p/project/prpb92/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
DFLAGS = -D__FFTW3 -D__MKL -D__ELPA=202005 \
-D__LIBINT -D__MAX_CONTR=4 -D__LIBXC -D__LIBXSMM \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O3 -mavx -funroll-loops -ftree-vectorize \
-ffree-form -mtune=native -fno-math-errno
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(MKLROOT)/include -m64 \
-I$(CP2K_ROOT)/libs/libxsmm/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
-L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
-L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
$(PLUMED_DEPENDENCIES) -lfftw3 -lfftw3_threads -lz -ldl -lstdc++ \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a ${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
-lpthread -lm
# CP2K arch file for Marenostrum psmp
# module unload intel impi
# module load gnu/8.4.0
# module load openmpi/4.0.2
# module load mkl/2018.4
CC = mpicc -fopenmp
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /gpfs/scratch/pr1emd00/pr1emd01/CP2K/cp2k-8.1/data
CP2K_ROOT = /gpfs/scratch/pr1emd00/pr1emd01/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
FFTW_LIB = /gpfs/scratch/pr1emd00/pr1emd01/CP2K/libs/fftw
# Options
DFLAGS = -D__FFTW3 -D__LIBXC -D__MKL \
-D__LIBINT -D__MAX_CONTR=4 -D__ELPA=202005 \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O3 -mavx -funroll-loops -ftree-vectorize \
-ffree-form -march=skylake-avx512 -fno-math-errno
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(MKLROOT)/include \
-I$(FFTW_LIB)/include \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
-L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
$(FFTW_LIB)/lib/libfftw3.a $(FFTW_LIB)/lib/libfftw3_threads.a -lz \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a $(MKL_LIB)/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
$(MKL_LIB)/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
-ldl -lpthread -lm -lstdc++
# modules: CrayGNU cray-fftw cray-python
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CP2K_ROOT=/scratch/snx3000/hjudge/CP2K/build-cpu
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBINT -D__GFORTRAN -D__ELPA -D__LIBXC
CFLAGS = $(DFLAGS) -g -O3 -mavx -fopenmp -march=native -mtune=native
CXXFLAGS = $(CFLAGS)
FCFLAGS = $(DFLAGS) -O3 -mavx -fopenmp -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-512 -march=native -mtune=native
FCFLAGS += -I$(CP2K_ROOT)/libs/libint/include
FCFLAGS += -I$(CP2K_ROOT)/libs/libxc/include
FCFLAGS += -I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules -I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -lfftw3 -lfftw3_threads
LIBS += -L$(CP2K_ROOT)/libs/libint/lib -lint2 -lstdc++
LIBS += -L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc
LIBS += -L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp
# modules: CrayGNU cray-fftw cray-python cudatoolkit
GPUVER = P100
NVCC = nvcc
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CP2K_ROOT=/scratch/snx3000/hjudge/CP2K/build
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__ACC -D__DBCSR_ACC -D__LIBINT -D__GFORTRAN -D__HAS_smm_dnn -D__LIBXC -D__ELPA
CFLAGS = $(DFLAGS) -I$(CRAY_CUDATOOLKIT_DIR)/include -g -O3 -mavx -fopenmp
CXXFLAGS = $(CFLAGS)
FCFLAGS = $(DFLAGS) -O3 -mavx -fopenmp -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-512
FCFLAGS += -I$(CP2K_ROOT)/libs/libint/include
FCFLAGS += -I$(CP2K_ROOT)/libs/libxc/include -I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules -I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
NVFLAGS = $(DFLAGS) -O3 -arch sm_60
LIBS = -lfftw3 -lfftw3_threads -lcudart -lcublas -lcufft -lrt -lnvrtc
LIBS += -L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp
LIBS += -L$(CP2K_ROOT)/libs/libint/lib -lint2 -lstdc++
LIBS += -L$(CP2K_ROOT)/libs/libxc/lib -lxcf03 -lxc
LIBS += /apps/common/UES/easybuild/sources/c/CP2K/libsmm_dnn_cray.gnu.a
# SuperMUC-NG arch file
# module swap devEnv/Intel/2019 devEnv/GCC/8-IntelMPI
# module swap mpi.intel openmpi/4.0.2
# module load mkl/2019_gcc
CC = mpicc -fopenmp
FC = mpif90 -fopenmp
LD = mpif90 -fopenmp
AR = ar -r
DATA_DIR = /hppfs/work/pn68ho/di67kis/CP2K/cp2k-8.1/data
CP2K_ROOT = /hppfs/work/pn68ho/di67kis/CP2K
MKL_LIB = ${MKLROOT}/lib/intel64
# Options
DFLAGS = -D__FFTW3 -D__MKL -D__LIBXC \
-D__LIBINT -D__LIBXSMM -D__ELPA=202005 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
-D__STATM_RESIDENT
CFLAGS = -O3 -mavx -funroll-loops -ftree-vectorize \
-ffree-form -march=native -fno-math-errno \
-I$(CP2K_ROOT)/libs/libxsmm/include
FCFLAGS = $(DFLAGS) $(CFLAGS) \
-I$(CP2K_ROOT)/libs/libint/include \
-I$(CP2K_ROOT)/libs/libxc/include \
-I$(MKLROOT)/include -m64 \
-I$(CP2K_ROOT)/libs/libxsmm/include \
-I$(CP2K_ROOT)/libs/fftw/include \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/modules \
-I$(CP2K_ROOT)/libs/elpa-openmp/include/elpa_openmp-2020.05.001/elpa
LDFLAGS = $(FCFLAGS)
LIBS = -L$(CP2K_ROOT)/libs/libint/lib -lint2 \
-L$(CP2K_ROOT)/libs/libxc/lib -lxcf90 -lxcf03 -lxc \
-L$(CP2K_ROOT)/libs/libxsmm/lib -lxsmmf -lxsmm -lxsmmext \
-L$(CP2K_ROOT)/libs/elpa-openmp/lib -lelpa_openmp \
-L$(CP2K_ROOT)/libs/fftw/lib -lfftw3 -lfftw3_threads -lz -ldl -lstdc++ \
$(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_gf_lp64.a $(MKL_LIB)/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
$(MKL_LIB)/libmkl_blacs_openmpi_lp64.a -Wl,--end-group \
-lpthread -lm
#
# module load openmpi cuda blas lapack
#
#
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 \
-D__LIBINT \
-D__LIBXC \
-D__parallel \
-D__SCALAPACK
SCALAPACK_LIB = /davide/home/userexternal/$USER/scalapack/scalapack
LIBINT_HOME = /davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4
LIBXC_HOME = /davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
FFTW_HOME = /davide/home/userexternal/$USER/fftw/3.3.8
FFTW_INC = $(FFTW_HOME)/include
FFTW_LIB = $(FFTW_HOME)/lib
FCFLAGS = $(DFLAGS) -O3 -ffast-math -ffree-form -funroll-loops -mcpu=power8\
-I$(FFTW_INC) -I$(LIBINT_HOME)/include -I$(LIBXC_HOME)/include
LDFLAGS = $(FCFLAGS) #-Wl,--start-group #-static
#LIBS = -L$(SCALAPACK_LIB) -lscalapack\
# -L$(LAPACK_LIB) -llapack\
# -L$(BLAS_LIB) -lblas\
# -L$(FFTW_LIB) -lfftw3\
# -L$(FFTW_LIB) -lfftw3_threads\
# -L$(LIBINT_HOME)/lib -lderiv\
# -L$(LIBINT_HOME)/lib -lint\
# -L$(LIBINT_HOME)/lib -lr12\
# -L$(LIBXC_HOME)/lib -lxcf03\
# -L$(LIBXC_HOME)/lib -lxc
LIBS = $(SCALAPACK_LIB)/libscalapack.a\
$(LAPACK_LIB)/liblapack.a\
$(BLAS_LIB)/libblas.a\
$(FFTW_LIB)/libfftw3.a\
$(FFTW_LIB)/libfftw3_threads.a\
$(LIBINT_HOME)/lib/libderiv.a\
$(LIBINT_HOME)/lib/libint.a\
$(LIBINT_HOME)/lib/libr12.a\
$(LIBXC_HOME)/lib/libxcf03.a\
$(LIBXC_HOME)/lib/libxc.a\
-ldl\
# -Wl,--end-group
\ No newline at end of file
```
module load gnu
./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8"
make
make install
make clean
./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8" --enable-threads
make
make install
```
```
module load gnu
export CC=gcc
export CXX=g++
CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -mcpu=power8 -ffast-math"
CXXFLAGS=$CFLAGS
./configure --build=ppc64le-linux --prefix=/davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4 --with-cc-optflags="${CFLAGS}" --with-cxx-optflags="${CXXFLAGS}"
make
make install
```
```
module load gnu
./configure --build=ppc64le CFLAGS="-mcpu=power8" --prefix=/davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
make
make install
```
#
## export MODULEPATH=/usr/local/modulefiles/MISC:$MODULEPATH
## module load parastation/5.2.0-1
## export MKLROOT=/usr/local/intel/compilers_and_libraries_2018.0.128/linux/mkl
## export LD_LIBRARY_PATH=${MKLROOT}/lib
#
### module load Intel/2018.2.199-GCC-5.5.0 ParaStationMPI/5.2.1-1 imkl/2018.2.199
#
##### export MODULEPATH=/usr/local/software/haswell/Stages/2018a/modules/all/Compiler/mpi/intel/2018.2.199-GCC-5.5.0/:$MODULEPATH
##### module load ParaStationMPI/5.2.1-1
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
FFTW_LIB = /p/home/jusers/$USER/deep/fftw/3.3.8/lib
FFTW_INC = /p/home/jusers/$USER/deep/fftw/3.3.8/include
LIB_DIR = $(HOME)/cp2k/libs/
LIBINT_INC = $(LIB_DIR)/libint/1.1.4/include
LIBINT_LIB = $(LIB_DIR)/libint/1.1.4/lib
LIBXC_INC = $(LIB_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(LIB_DIR)/libxc/4.2.3/lib
DFLAGS = -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK #-D__HAS_NO_SHARED_GLIBC
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
-fopenmp -ftree-vectorize -funroll-loops -march=core-avx2\
-m64\
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I${MKLROOT}/include
LDFLAGS = $(FCFLAGS) #-static
LIBS = $(FFTW_LIB)/libfftw3.a\
$(FFTW_LIB)/libfftw3_threads.a\
-L$(MKLROOT)/lib/intel64\
-Wl,--no-as-needed\
-lmkl_scalapack_lp64\
-lmkl_gf_lp64\
-lmkl_sequential\
-lmkl_core\
-lmkl_blacs_intelmpi_lp64\
-lpthread -lm -ldl\
$(LIBXC_LIB)/libxcf03.a\
$(LIBXC_LIB)/libxc.a\
$(LIBINT_LIB)/libderiv.a\
$(LIBINT_LIB)/libint.a
H OPT2
12
1 0 0 1 1
27.463675 1.
1 0 0 1 1
6.855925825156615 1.
1 0 0 1 1
1.7679972172969496 1.
1 0 0 1 1
0.5118184226579885 1.
1 0 0 1 1
0.2016754773220471 1.
1 1 1 1 1
2.1240864600000005 1.
1 1 1 1 1
1.0736811657505927 1.
1 1 1 1 1
0.5683866184932796 1.
1 2 2 1 1
0.9283383999999999 1.
1 2 2 1 1
0.4958300002580446 1.
1 3 3 1 1
1.207348 1.
1 0 0 3 1
3079.70000000 0.00023473
461.52000000 0.00182450
105.06000000 0.00959330
Li OPT2
19
1 0 0 1 1
1336.0340589999998 1.
1 0 0 1 1
444.29981699128217 1.
1 0 0 1 1
147.79701849115634 1.
1 0 0 1 1
49.209451280132136 1.
1 0 0 1 1
16.4289566009762 1.
1 0 0 1 1
5.529399366643602 1.
1 0 0 1 1
1.9052823706290967 1.
1 0 0 1 1
0.700258742749093 1.
1 0 0 1 1
0.29958681484335464 1.
1 0 0 1 1
0.16636287624379748 1.
1 1 1 1 1
1.5709110000000002 1.
1 1 1 1 1
0.7487586392445541 1.
1 1 1 1 1
0.3861408827552758 1.
1 1 1 1 1
0.22620503193500366 1.
1 2 2 1 1
0.7792082 1.
1 2 2 1 1
0.40789925215656075 1.
1 3 3 1 1
0.737063 1.
1 0 0 3 1
70681.00000000 0.00000544
13594.00000000 0.00003328
3100.40000000 0.00019175
1 1 1 2 1
28.50000000 0.00036754
6.64000000 0.00322359
H OPT1
7
1 0 0 1 1
10.803149999999999 1.
1 0 0 1 1
2.6055222312529733 1.
1 0 0 1 1
0.6865228134990986 1.
1 0 0 1 1
0.23730032264884945 1.
1 1 1 1 1
2.155972 1.
1 1 1 1 1
1.0857651842749134 1.
1 2 2 1 1
1.0611532000000001 1.
Li OPT1
13
1 0 0 1 1
771.2361000000001 1.
1 0 0 1 1
225.91017430581485 1.
1 0 0 1 1
66.22352193085302 1.
1 0 0 1 1
19.462812884677934 1.
1 0 0 1 1
5.769972074371827 1.
1 0 0 1 1
1.760326085658556 1.
1 0 0 1 1
0.5861898214946101 1.
1 0 0 1 1
0.2423699504372975 1.
1 0 0 1 1
0.14168989536886728 1.
1 1 1 1 1
0.6572392 1.
1 1 1 1 1
0.4007350544328856 1.
1 1 1 1 1
0.26230296247060625 1.
1 2 2 1 1
0.9706849 1.
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&END XC_FUNCTIONAL
&END
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084