pyscf/pyscf-v1.6.5.zip
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pyscf-pyscf-d5af809
.coveragerc
740 Bytes
.gitignore
866 Bytes
.gitmodules
74 Bytes
.style.yapf
61 Bytes
.travis.yml
3.0 kB
CHANGELOG
32.5 kB
CONTRIBUTING.md
7.2 kB
FEATURES
7.2 kB
LICENSE
11.4 kB
MANIFEST.in
472 Bytes
NOTICE
1.6 kB
README.md
3.9 kB
doc
doc_legacy
Makefile
6.8 kB
logo
logo-32x32.png
1.8 kB
logo-64x64.png
3.9 kB
pyscf-logo-inkscape.svg
5.5 kB
pyscf-logo.png
20.8 kB
source
advanced.rst
1.5 kB
ao2mo.rst
300 Bytes
benchmark.rst
2.2 kB
cc.rst
9.4 kB
ci.rst
268 Bytes
code-rule.rst
4.3 kB
conf.py
8.6 kB
df.rst
13.5 kB
dft.rst
3.2 kB
dmrgscf.rst
57 Bytes
fci.rst
669 Bytes
fciqmcscf.rst
64 Bytes
features.txt
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grad.rst
106 Bytes
gto.rst
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hessian.rst
111 Bytes
index.rst
1.5 kB
install.rst
14.5 kB
lib.rst
2.2 kB
lo.rst
553 Bytes
mcscf.rst
6.5 kB
mrpt.rst
263 Bytes
nao
comp_spatial_dens.rst
260 Bytes
examples
C60_org.fdf
3.3 kB
ase.rst
1.1 kB
calc_polarizability.py
2.5 kB
create_qmmd.sh
503 Bytes
qmd_C60.rst
3.2 kB
script_pyscf_ase.py
1.6 kB
script_raman_pyscf.py
1.5 kB
siesta_C60.fdf
673 Bytes
siesta_C60_thermal.fdf
862 Bytes
submit_jobs.py
2.4 kB
xyz2fdf.py
1.7 kB
examples.rst
313 Bytes
tddft_iter.rst
223 Bytes
tddft_tem.rst
210 Bytes
nao.rst
614 Bytes
overview.rst
10.6 kB
pbc
cc.rst
109 Bytes
df.rst
18.6 kB
dft.rst
62 Bytes
gto.rst
9.5 kB
mix_mol.rst
2.4 kB
scf.rst
5.0 kB
tools.rst
538 Bytes
pbc.rst
2.1 kB
qmmm.rst
96 Bytes
scf.rst
8.1 kB
symm.rst
6.0 kB
tddft.rst
248 Bytes
tools.rst
400 Bytes
tutorial.rst
22.6 kB
version.rst
1.7 kB
whatsnew
1.2.rst
10.3 kB
1.3.rst
16.3 kB
1.4.rst
11.5 kB
1.5.rst
10.2 kB
1.6.rst
3.9 kB
examples
0-readme.py
1.2 kB
1-advanced
001-remove_linear_dep.py
30 Bytes
018-dmet_cas_for_feporph.py
54 Bytes
018-dmrg_casscf_for_feporph.py
7.3 kB
019-state_average_dmrg_casscf.py
27 Bytes
020-dmrg_casscf_nevpt2_for_FeS.py
40 Bytes
030-transition_dipole.py
2.6 kB
031-MEP.py
2.6 kB
032-virial-ratio.py
950 Bytes
033-constrained_dft.py
20.2 kB
2-benchmark
bz.py
2.9 kB
n2.py
2.1 kB
ao2mo
00-mo_integrals.py
500 Bytes
01-outcore.py
743 Bytes
10-diff_orbs_for_ijkl.py
2.1 kB
11-ump2.py
1.2 kB
20-eri_grad_hess.py
2.2 kB
21-spin_orbit_coupling.py
1.1 kB
cc
00-simple_ccsd.py
320 Bytes
00-simple_ccsd_t.py
487 Bytes
01-density_matrix.py
1.1 kB
10-ao_direct_ccsd.py
483 Bytes
11-frozen_core.py
503 Bytes
12-reuse_integrals.py
874 Bytes
13-standalone_ccsd_t.py
1.0 kB
14-ccsd_diis.py
695 Bytes
15-incore_mo_ccsd_t.py
1.6 kB
20-ip_ea_eom_ccsd.py
768 Bytes
21-dfccsd.py
1.6 kB
31-remove_linear_dep.py
489 Bytes
32-restart.py
2.1 kB
40-ccsd_custom_hamiltonian.py
1.2 kB
41-ccsd_custom_hamiltonian_noscf.py
989 Bytes
42-as_casci_fcisolver.py
2.2 kB
43-ccd.py
500 Bytes
ci
00-simple_cisd.py
417 Bytes
01-density_matrix.py
1.3 kB
20-from_fci.py
2.9 kB
32-wfn_overlap.py
1.6 kB
df
00-with_df.py
1.8 kB
01-auxbasis.py
2.0 kB
10-access_df_integrals.py
2.2 kB
40-custom_df_hamiltonian.py
42 Bytes
40-precompute_df_integrals.py
2.6 kB
41-df_integrals_gradients.py
2.3 kB
dft
00-simple_dft.py
798 Bytes
02-gks.py
514 Bytes
10-glycine.py
20 Bytes
11-grid_scheme.py
2.1 kB
12-camb3lyp.py
874 Bytes
20-density_fitting.py
28 Bytes
21-x2c.py
16 Bytes
22-newton.py
19 Bytes
23-decorate_scf.py
25 Bytes
24-custom_xc_functional.py
5.1 kB
24-define_xc_functional.py
1.9 kB
30-ao_value_on_grid.py
851 Bytes
31-xc_value_on_grid.py
1.4 kB
32-broken_symmetry_dft.py
1.4 kB
32-xcfun_as_default.py
657 Bytes
33-nlc_functionals.py
662 Bytes
glycine.xyz
18 Bytes
dftd3
00-hf_with_dftd3.py
526 Bytes
dmrg
01-dmrg_casscf_with_block.py
33 Bytes
01-dmrg_casscf_with_stackblock.py
1.4 kB
02-dmrg_nevpt2.py
37 Bytes
03-density_matrix.py
808 Bytes
10-state_average.py
2.3 kB
11-excited_states.py
1.8 kB
30-dmrg_casscf_nevpt2_for_Cr2.py
1.2 kB
31-cr2_scan
cr2-scan.py
4.2 kB
31-dmrg_casscf_for_feporph.py
44 Bytes
32-dmrg_casscf_nevpt2_for_FeS.py
16.0 kB
extras
mbd
00-simple_mbd.py
228 Bytes
fci
00-simple_fci.py
515 Bytes
01-given_h1e_h2e.py
1.2 kB
02-selected_ci.py
1.1 kB
10-spin.py
3.6 kB
11-large_ci.py
984 Bytes
12-multiple_roots.py
565 Bytes
13-wfn_symmetry.py
4.1 kB
14-density_matrix.py
4.6 kB
15-FCI_hamiltonian.py
1.3 kB
30-h6_scan.py
1.1 kB
31-apply_2nd_quantized_op.py
3.0 kB
32-wfn_overlap.py
803 Bytes
33-rotate_wfn.py
907 Bytes
40-threading_issue.py
2.2 kB
spin_op_hamiltonian.h5
43 Bytes
geomopt
01-geomeTRIC.py
707 Bytes
01-pyberny.py
644 Bytes
02-as_pyscf_method.py
1.1 kB
10-with_qmmm.py
854 Bytes
11-with_ghost_atom.py
401 Bytes
12-excited_states.py
818 Bytes
13-ccsd_t.py
1.5 kB
14-with_solvent.py
570 Bytes
20-callback.py
696 Bytes
grad
01-scf_grad.py
743 Bytes
02-dft_grad.py
1.9 kB
03-mp2_grad.py
676 Bytes
04-cisd_grad.py
679 Bytes
05-ccsd_grad.py
685 Bytes
06-tddft_gradients.py
948 Bytes
10-excited_state_cisd_grad.py
1.6 kB
11-excited_state_casci_grad.py
1.6 kB
16-scan_force.py
1.7 kB
gto
00-input_mole.py
2.4 kB
01-input_geometry.py
2.7 kB
02-dump_input.py
613 Bytes
03-ghost_atom.py
2.5 kB
04-input_basis.py
8.3 kB
05-input_ecp.py
1.3 kB
06-load_mol_from_chkfile.py
759 Bytes
07-nucmod.py
1.1 kB
09-apply_scf.py
397 Bytes
10-atom_info.py
743 Bytes
11-basis_info.py
1.4 kB
12-serialization.py
824 Bytes
13-symmetry.py
2.2 kB
20-ao_integrals.py
6.2 kB
20-ao_integrals_sph_to_spinor.py
3.4 kB
20-soc_ao_integrals.py
1.6 kB
21-concatenate_molecules.py
3.1 kB
22-range_separated_coulomb.py
349 Bytes
23-orbitals_cart2sph.py
947 Bytes
24-ao_value_on_grid.py
1.6 kB
25-multipole-integrals.py
806 Bytes
30-read_molpro_orb.py
1.5 kB
h_sto3g.dat
173 Bytes
gw
00_pbc.py
696 Bytes
h2o.py
13 Bytes
hci
00-simple_hci.py
490 Bytes
10-spin.py
975 Bytes
hessian
01-scf_hessian.py
577 Bytes
local_orb
01-pop_with_meta_lowdin.py
1.0 kB
01-pop_with_nao.py
968 Bytes
02-pop_with_iao.py
896 Bytes
03-split_localization.py
1.3 kB
04-ibo_benzene_cubegen.py
2.1 kB
05-ibo_periodic_diamond_cubegen.py
1.5 kB
10-modify_valence_space_for_meta_lowdin.py
1.5 kB
40-hubbard_model_PM_localization.py
1.1 kB
nlocal.py
6.7 kB
pmloc.py
8.5 kB
ulocal.py
4.7 kB
mcscf
00-simple_casci.py
2.9 kB
00-simple_casscf.py
544 Bytes
01-for_expensive_fci.py
1.2 kB
03-natural_orbital.py
1.3 kB
04-density_matrix.py
535 Bytes
10-define_cas_space.py
719 Bytes
11-casscf_with_uhf_uks.py
809 Bytes
12-c2_triplet_from_singlet_hf.py
590 Bytes
13-load_chkfile.py
1.2 kB
13-restart.py
1.3 kB
14-project_init_guess.py
953 Bytes
15-state_average.py
1.6 kB
15-state_specific.py
910 Bytes
15-transition_dm.py
1.0 kB
16-density_fitting.py
1.6 kB
17-approx_orbital_hessian.py
1.1 kB
18-o2_spatial_spin_symmetry.py
1.3 kB
18-spatial_spin_symmetry.py
1.7 kB
19-frozen_core.py
823 Bytes
20-change_symmetry.py
595 Bytes
21-active_space_symmetry.py
1.2 kB
21-nosymhf_then_symcasscf.py
676 Bytes
22-x2c.py
759 Bytes
23-local_spin.py
5.2 kB
24-callback.py
943 Bytes
30-hf_scan
hf-scan-ref.txt
2.1 kB
hf-scan-triplet-ref.txt
2.1 kB
hf-scan-triplet.py
1.5 kB
hf-scan.py
1.9 kB
31-cr2_scan
cr2-scan-ref.txt
1.2 kB
cr2-scan.py
2.3 kB
32-beh2_scan
BeH2-scan.py
1.1 kB
BeH2-scan_ref.txt
2.0 kB
33-make_init_guess
01-project_init_guess
13 Bytes
02-sort_cas_by_irreps
14 Bytes
18-dmet_cas_for_feporph.py
8.2 kB
32-dmrg_casscf_nevpt2_for_FeS.py
43 Bytes
34-init_guess_localization.py
32 Bytes
43-avas.py
13 Bytes
43-dmet_cas.py
17 Bytes
34-init_guess_localization.py
3.1 kB
40-customizing_hamiltonian.py
997 Bytes
41-mcscf_custom_df_hamiltonian.py
1.5 kB
41-state_average.py
1.9 kB
42-compare_cas_space.py
1.3 kB
43-avas.py
2.1 kB
43-dmet_cas.py
3.8 kB
44-mcscf_active_space_hamiltonian.py
773 Bytes
50-casscf_then_dmrgscf.py
1.2 kB
50-casscf_with_selected_ci.py
449 Bytes
50-cornell_shci_casscf.py
995 Bytes
50-dmrgscf_with_block.py
956 Bytes
51-o2_triplet_by_various_fci.py
1.0 kB
60-uhf_based_ucasscf.py
867 Bytes
61-rcas_vs_ucas
o2-scan.py
2.5 kB
o2-scan_ref.txt
2.1 kB
70-casscf_hot_tuning.py
5.6 kB
70-casscf_optimize_scheduler.py
1.3 kB
misc
02-chkfile.py
1.4 kB
30-macro_call_in_background.py
671 Bytes
mpi
00-pbc_df.py
1.2 kB
mrpt
02-cr2_nevpt2
cr2-scan-ref.txt
844 Bytes
cr2-scan.py
1.2 kB
03-dmrg_nevpt2.py
37 Bytes
41-for_state_average.py
1.2 kB
nmr
crco6-nr-msc.py
1.2 kB
pbc
00-input_cell.py
1.4 kB
04-input_basis.py
1.3 kB
05-input_pp.py
1.9 kB
06-input_ke_cutoff.py
1.0 kB
09-band_ase.py
1.8 kB
09-init_from_ase.py
592 Bytes
09-talk_to_ase.py
1.8 kB
10-gamma_point_scf.py
1.4 kB
11-gamma_point_all_electron_scf.py
2.2 kB
12-gamma_point_post_hf.py
913 Bytes
20-k_points_scf.py
1.1 kB
21-k_points_all_electron_scf.py
1.4 kB
22-k_points_ccsd.py
3.5 kB
22-k_points_mp2.py
3.5 kB
22-k_points_tddft.py
1.0 kB
23-smearing.py
861 Bytes
24-k_points_vs_gamma.py
2.0 kB
25-k_points_mpi_ccsd.py
1.4 kB
26-linear_dep.py
668 Bytes
27-multigrid.py
1.2 kB
28-charged_system.py
281 Bytes
30-ao_integrals.py
4.4 kB
30-ao_value_on_grid.py
2.2 kB
30-mo_integrals.py
1.4 kB
30-overlap_periodic_cell.py
1.1 kB
31-low_dimensional_pbc.py
3.9 kB
31-pbc_0D_as_mol.py
1.8 kB
32-graphene.py
3.0 kB
33-soc_integrals.py
4.4 kB
34-pm_localization.py
818 Bytes
35-gaussian_density_fit.py
3.6 kB
36-ccsd_level_shift.py
2.6 kB
40-customize_kpts_hamiltonian.py
3.1 kB
41-pbc1d_real_space_sum.py
4.5 kB
42-k2gamma.py
1.6 kB
prop
01-freq.py
325 Bytes
02-g_tensor.py
1.8 kB
03-hfc.py
517 Bytes
04-nmr.py
308 Bytes
05-ssc.py
383 Bytes
qmmm
00-hf.py
719 Bytes
01-dft.py
729 Bytes
02-mcscf.py
1.3 kB
03-ccsd.py
815 Bytes
04-cisd.py
815 Bytes
05-mp2.py
813 Bytes
06-tddft.py
850 Bytes
10-x2c.py
1.5 kB
11-newton.py
711 Bytes
11-soscf.py
1.2 kB
20-grad.py
1.2 kB
21-geom_opt.py
26 Bytes
30-force_on_mm_particles.py
6.5 kB
scf
00-simple_hf.py
486 Bytes
01-h2o.py
1.1 kB
02-ghf.py
461 Bytes
02-rohf_uhf.py
896 Bytes
03-level_shift.py
568 Bytes
04-dirac_hf.py
595 Bytes
05-breit_gaunt.py
644 Bytes
10-glycine.py
439 Bytes
11-linear_dep.py
1.0 kB
12-fast_newton.py
2.3 kB
13-symmetry.py
1.3 kB
14-restart.py
2.1 kB
15-initial_guess.py
2.0 kB
16-h2_scan.py
509 Bytes
17-stability.py
2.0 kB
20-density_fitting.py
1.8 kB
21-x2c.py
919 Bytes
22-newton.py
2.3 kB
23-decorate_scf.py
4.1 kB
24-callback.py
872 Bytes
24-tune_diis.py
1.0 kB
30-scan_pes.py
1.3 kB
31-cr_atom_rohf_tune_init_guess.py
3.0 kB
31-v_atom_rohf.py
2.0 kB
32-break_spin_symm.py
969 Bytes
40-apply_electric_field.py
2.7 kB
40-customizing_hamiltonian.py
1.5 kB
41-hf_with_given_densityfit_ints.py
1.7 kB
42-remove_linear_dep.py
3.7 kB
43-custom_get_jk.py
1.4 kB
50-mom-deltaSCF.py
3.9 kB
51-elecoup_mom.py
3.6 kB
52-dynamically_control_level_shift.py
1.7 kB
53-dynamic_sz.py
277 Bytes
54-fractional_occupancy.py
1.2 kB
55-overload_convergence_criteria.py
1.2 kB
56-h2_symm_breaking.py
2.7 kB
70-background_and_hot_tuning.py
1.1 kB
glycine.xyz
320 Bytes
solvent
00-scf_with_ddcosmo.py
889 Bytes
01-casscf_with_ddcosmo.py
1.3 kB
02-casci_with_ddcosmo.py
1.1 kB
03-ccsd_with_ddcosmo.py
1.1 kB
20-state_specific_casci.py
1.4 kB
symm
30-guess_symmetry.py
1.9 kB
31-symmetrize_space.py
1.6 kB
32-symmetrize_natural_orbital.py
1.4 kB
33-lz_adaption.py
1.4 kB
tddft
00-simple_tddft.py
597 Bytes
01-nto_analysis.py
574 Bytes
21-matrix_A_B.py
2.5 kB
22-density.py
1.5 kB
30-change_xc_grids.py
1.5 kB
tools
01-fcidump.py
2.5 kB
02-molden.py
1.6 kB
03-print_mo_and_dm.py
811 Bytes
04-analyze_local_orbitals.py
1.9 kB
05-cubegen.py
618 Bytes
06-chgcar.py
819 Bytes
11-davidson_eigh.py
537 Bytes
jmol_script.spt
953 Bytes
x2c
01-spin_free_x2c.py
16 Bytes
02-basis_for_x.py
1.8 kB
pyscf
__config__.py
1.2 kB
__init__.py
3.2 kB
ao2mo
__init__.py
14.6 kB
_ao2mo.py
11.1 kB
addons.py
7.7 kB
incore.py
9.6 kB
outcore.py
33.3 kB
r_outcore.py
13.6 kB
semi_incore.py
14.0 kB
test
bz_nr.py
2.5 kB
test_addons.py
5.4 kB
test_incore.py
3.4 kB
test_init.py
3.4 kB
test_outcore.py
5.0 kB
test_r_outcore.py
4.8 kB
test_semi_incore.py
2.0 kB
cc
__init__.py
4.6 kB
_ccsd.py
955 Bytes
addons.py
5.7 kB
ccsd.py
62.4 kB
ccsd_lambda.py
17.9 kB
ccsd_rdm.py
20.8 kB
ccsd_rdm_slow.py
9.1 kB
ccsd_t.py
11.0 kB
ccsd_t_lambda_slow.py
4.4 kB
ccsd_t_rdm_slow.py
6.3 kB
ccsd_t_slow.py
6.7 kB
dfccsd.py
9.4 kB
eom_gccsd.py
15.4 kB
eom_rccsd.py
67.9 kB
eom_uccsd.py
124.4 kB
gccsd.py
23.5 kB
gccsd_lambda.py
8.4 kB
gccsd_rdm.py
10.6 kB
gccsd_t.py
3.3 kB
gccsd_t_lambda.py
5.8 kB
gccsd_t_rdm.py
8.8 kB
gccsd_t_slow.py
2.8 kB
gintermediates.py
5.4 kB
rccsd.py
16.6 kB
rccsd_lambda.py
9.8 kB
rccsd_slow.py
44.4 kB
rintermediates.py
9.0 kB
test
test_2e.py
2.0 kB
test_addons.py
2.9 kB
test_bz.py
2.1 kB
test_ccsd_lambda.py
5.6 kB
test_ccsd_t.py
7.9 kB
test_dfccsd.py
9.9 kB
test_eom_gccsd.py
8.7 kB
test_eom_rccsd.py
32.8 kB
test_eom_uccsd.py
12.4 kB
test_gccsd.py
18.8 kB
test_gccsd_lambda.py
13.4 kB
test_gccsd_t.py
4.0 kB
test_h2o.py
8.0 kB
test_rccsd.py
15.0 kB
test_rccsd_lambda.py
13.0 kB
test_uccsd.py
31.1 kB
test_uccsd_lambda.py
10.5 kB
test_uccsd_t.py
6.8 kB
uccsd.py
46.6 kB
uccsd_lambda.py
23.5 kB
uccsd_rdm.py
27.4 kB
uccsd_slow.py
28.9 kB
uccsd_t.py
18.0 kB
uccsd_t_lambda.py
9.9 kB
uccsd_t_rdm.py
16.3 kB
uccsd_t_slow.py
9.4 kB
uintermediates.py
39.2 kB
uintermediates_slow.py
7.4 kB
ccn
__init__.py
0 Bytes
cc.py
12.8 kB
equations.py
69.0 kB
log_ea_d.svg
14.5 kB
log_ea_s.svg
5.3 kB
log_ea_sd.svg
53.0 kB
log_ea_sdt.svg
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log_gs_d.svg
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log_gs_sd.svg
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log_gs_sdt.svg
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cornell_shci
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685 Bytes
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144 Bytes
shci.py
19.5 kB
symmetry.py
3.5 kB
data
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661 Bytes
elements.py
24.0 kB
gyro.py
788 Bytes
gyromagnetic_ratio.dat
5.3 kB
nist.py
2.6 kB
nuclear_g_factor.dat
23.5 kB
nucprop.py
8.8 kB
quadrupole_moment.txt
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radii.py
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solvents.dat
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df.py
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5.0 kB
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737 Bytes
xc.py
924 Bytes
xcfun.py
34.3 kB
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752 Bytes
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13.3 kB
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202 Bytes
dmrgscf
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7.1 kB
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611 Bytes
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645 Bytes
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691 Bytes
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420 Bytes
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996 Bytes
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10 Bytes
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12 Bytes
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10 Bytes
shciscf
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xianci
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815 Bytes
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3.6 kB
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