crystal-structure-inputs

Input files for QuantumESPRESSO, Exciting and SIRIUS

Name		Name	Last commit message	Last commit date
Latest commit History 22 Commits
AuCONH		AuCONH
BaTiO3_135_atoms		BaTiO3_135_atoms
C60		C60
C60Cl10		C60Cl10
CH_Si_518_atoms		CH_Si_518_atoms
CNT10POR8		CNT10POR8
CNaONHCd_3816_atoms		CNaONHCd_3816_atoms
CTi		CTi
CrNaO2		CrNaO2
CsI_3264nmm.cif		CsI_3264nmm.cif
CsPbBr3_KCW		CsPbBr3_KCW
Eu6C60		Eu6C60
FP-mag-mol-project		FP-mag-mol-project
Fe_Graphene-scf		Fe_Graphene-scf
GaMnAs-32		GaMnAs-32
GaMnAs-64		GaMnAs-64
Ge-doped_Si		Ge-doped_Si
K8O4		K8O4
KNL		KNL
La3Li7O12Zr2		La3Li7O12Zr2
LiMnPO-LR		LiMnPO-LR
Li_xCoO2		Li_xCoO2
MgO		MgO
MoS		MoS
NZr		NZr
Na2O_4242nmnm.cif/8		Na2O_4242nmnm.cif/8
NiO		NiO
PbTiO3		PbTiO3
PdO-sc		PdO-sc
Si511Ge		Si511Ge
Si63Ge-scf+forces		Si63Ge-scf+forces
Si63Ge-scf		Si63Ge-scf
Si63Ge-vc-relax		Si63Ge-vc-relax
Si63Ge		Si63Ge
SiO-vc-relax		SiO-vc-relax
SiO_ANA		SiO_ANA
Si_256		Si_256
Ta2O5-1k		Ta2O5-1k
TiCoO2		TiCoO2
TiO2/48_atoms		TiO2/48_atoms
ZnSnAs2		ZnSnAs2
ZrSi_6542mnm.cif		ZrSi_6542mnm.cif
exciting/Mn_MOF		exciting/Mn_MOF
performance		performance
tools		tools
LICENSE		LICENSE
README.md		README.md

Provide feedback