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(010)Ar/(110)Ar, (001)Ar/(010)Ar and (001)Ar/(110)Ar homo-epitaxies in aragonite (Ar, CaCO3)
Output GULP files of the optimized (010)Ar/(110)Ar, (001)Ar/(010)Ar and (001)Ar/(110)Ar interfaces. The details of the calculations are reported in the paper [102].
Output GULP files of the optimized (010)Ar/(110)Ar, (001)Ar/(010)Ar and (001)Ar/(110)Ar interfaces. The details of the calculations are reported in the paper [102].
aragonite-aragonite_homoepitaxy.7z | |
File Size: | 140 kb |
File Type: | 7z |
(001)Ar/(00.1)Cc, (100)Ar/(11.0)Cc, (110)Ar/(10.0)Cc and (010)Ar/(01.2)Cc epitaxies; Ar is aragonite (CaCO3), Cc is calcite (CaCO3).
Output GULP files of the optimized (001)Ar/(00.1)Cc, (100)Ar/(11.0)Cc, (110)Ar/(10.0)Cc and (010)Ar/(01.2)Cc interfaces between aragonite (Ar) and calcite (Cc). The details of the calculations are reported in the paper [92].
Output GULP files of the optimized (001)Ar/(00.1)Cc, (100)Ar/(11.0)Cc, (110)Ar/(10.0)Cc and (010)Ar/(01.2)Cc interfaces between aragonite (Ar) and calcite (Cc). The details of the calculations are reported in the paper [92].
aragonite-calcite_epitaxy.zip | |
File Size: | 182 kb |
File Type: | zip |
<-441>, <4-21> and <010> steps running on (10.4) face of calcite, CaCO3
Output GULP files of the optimized <-441>, <4-21> and <010> steps lying on the flat (10.4) surface of calcite (CaCO3). The details of the calculations are reported in the paper [90].
Output GULP files of the optimized <-441>, <4-21> and <010> steps lying on the flat (10.4) surface of calcite (CaCO3). The details of the calculations are reported in the paper [90].
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(10.4) and (00.1)-O terminated dipolar surfaces of dolomite, (CaMg)(CO3)2, and zincite, ZnO
Output GULP files of the optimized (10.4) twinned slabs of disordered dolomite (A and B terminated); output CRYSTAL14 files of the optimized (00.1)-O terminated twinned slabs of zincite; energy distribution within the twinned slabs. The details of the calculations are reported in the paper [89].
Output GULP files of the optimized (10.4) twinned slabs of disordered dolomite (A and B terminated); output CRYSTAL14 files of the optimized (00.1)-O terminated twinned slabs of zincite; energy distribution within the twinned slabs. The details of the calculations are reported in the paper [89].
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(10o), (011), (120), (10-1), (010), (001), (110), (102) and (10-2) surfaces of Hydrohalite (NaCl 2H2O)
Output CRYSTAL14 files of the optimized (100), (011), (120), (10-1), (010), (001), (110), (120) and (10-2) faces of the monoclinic Hydrohalite. The details of the calculations are reported in the paper [88].
Output CRYSTAL14 files of the optimized (100), (011), (120), (10-1), (010), (001), (110), (120) and (10-2) faces of the monoclinic Hydrohalite. The details of the calculations are reported in the paper [88].
hydrohalite.rar | |
File Size: | 5914 kb |
File Type: | rar |
(10-1), (10-4) and (102) surfaces of Hydroxyapatite (Ca5(PO4)3(OH))
Output CRYSTAL14 files of the optimized (10-1), (10-4) and (102) faces of the monoclinic Hydroxyapatite. The details of the calculations are reported in the paper [87].
Output CRYSTAL14 files of the optimized (10-1), (10-4) and (102) faces of the monoclinic Hydroxyapatite. The details of the calculations are reported in the paper [87].
hap_monoclinic.rar | |
File Size: | 938 kb |
File Type: | rar |
(10.4)Cal/(10.4)Dol interfaces
Output GULP files of the optimized m(10.4)Cal/n(10.4)Dol-R1, m(10.4)Caln(10.4)Dol-R2 and m(10.4)Cal/n(10.4)Dol-R3 interfaces. m = number of 10.4 layers of calcite (m = 3, 8, 14, 20, 30, 40, 50), n = number of 10.4 layers of dolomite (n = 1, 2, 3, 4). In the case of Dol, three different structures, R1, R2 and R3, having different Ca-Mg disorder in the 10.4 layer, were considered. The details of the calculations are reported in the paper [86].
Output GULP files of the optimized m(10.4)Cal/n(10.4)Dol-R1, m(10.4)Caln(10.4)Dol-R2 and m(10.4)Cal/n(10.4)Dol-R3 interfaces. m = number of 10.4 layers of calcite (m = 3, 8, 14, 20, 30, 40, 50), n = number of 10.4 layers of dolomite (n = 1, 2, 3, 4). In the case of Dol, three different structures, R1, R2 and R3, having different Ca-Mg disorder in the 10.4 layer, were considered. The details of the calculations are reported in the paper [86].
calcite_dolomite_interfaces.rar | |
File Size: | 1710 kb |
File Type: | rar |
(10.4)Cal/(001)Zab and (00.1)Cal/(001)Zab interfaces
Output CRYSTAL14 files of the optimized (10.4)Cal/(001)Zab, [(00.1)Cal-50%/(001)Zab-50%]R1 and [(00.1)Cal-50%/(001)Zab-50%]R2 interfaces. Cal is calcite, Zab is zabuyelite; in the model R1, the facing carbonate ions are iso-oriented, whereas in the model R2, they are oriented in an opposite way. The details of the calculations are reported in the paper [85].
Output CRYSTAL14 files of the optimized (10.4)Cal/(001)Zab, [(00.1)Cal-50%/(001)Zab-50%]R1 and [(00.1)Cal-50%/(001)Zab-50%]R2 interfaces. Cal is calcite, Zab is zabuyelite; in the model R1, the facing carbonate ions are iso-oriented, whereas in the model R2, they are oriented in an opposite way. The details of the calculations are reported in the paper [85].
calcite_zabuyelite_interfaces.rar | |
File Size: | 901 kb |
File Type: | rar |
(001)Ar/(001)Zab, (001)Ar/(-101)Zab and (001)Ar/(-102)Zab interfaces
Output CRYSTAL14 files of the optimized (001)Ar/(001)Zab, (001)Ar/(-101)Zab and (001)Ar/(-102)Zab interfaces; Ar is aragonite, Zab is zabuyelite. The details of the calculations are reported in the paper [82].
Output CRYSTAL14 files of the optimized (001)Ar/(001)Zab, (001)Ar/(-101)Zab and (001)Ar/(-102)Zab interfaces; Ar is aragonite, Zab is zabuyelite. The details of the calculations are reported in the paper [82].
aragonite_zabuyelite_interfaces.rar | |
File Size: | 1774 kb |
File Type: | rar |
(10.4)Cc/(001)Ice and (210)Brt/(001)Ice interfaces
Output CRYSTAL14 files of the optimized (10.4)Cc/(001)Ice and (210)Brt/(10.0)(001)Ice epitaxial interfaces; Cc is calcite, Brt is baryte. The details of the calculations are reported in the paper [81].
Output CRYSTAL14 files of the optimized (10.4)Cc/(001)Ice and (210)Brt/(10.0)(001)Ice epitaxial interfaces; Cc is calcite, Brt is baryte. The details of the calculations are reported in the paper [81].
calcite_baryte_ice_interfaces.rar | |
File Size: | 1241 kb |
File Type: | rar |
Ordered and disordered (10.4) surfaces of dolomite
Output CRYSTAL14 geometry of the optimized (10.4) slabs of dolomite, MgCa(CO3)2. The details of the calculations are reported in the paper [80].
Output CRYSTAL14 geometry of the optimized (10.4) slabs of dolomite, MgCa(CO3)2. The details of the calculations are reported in the paper [80].
dolomite_104.rar | |
File Size: | 504 kb |
File Type: | rar |
Mg-doped (10.4) surfaces of calcite
Output GULP files of the optimized Mg-doped (10.4) surfaces of calcite. The details of the calculations are reported in the paper [77].
Output GULP files of the optimized Mg-doped (10.4) surfaces of calcite. The details of the calculations are reported in the paper [77].
mg-doped_104_calcite.rar | |
File Size: | 556 kb |
File Type: | rar |
(001), (011), (210), (101), (100), (010), (201), (012) and (211) surfaces of baryte (BaSO4)
Output CRYSTAL14 geometry of the optimized (001), (011), (210), (101), (100), (010), (201), (012) and (211) surfaces of baryte (BaSO4). The details of the calculations are reported in the paper [76].
Output CRYSTAL14 geometry of the optimized (001), (011), (210), (101), (100), (010), (201), (012) and (211) surfaces of baryte (BaSO4). The details of the calculations are reported in the paper [76].
baryte_surfaces.rar | |
File Size: | 5618 kb |
File Type: | rar |
(10.4)Cc/(10.4)Dol, (10.0)Cc/(10.0)Dol and (11.0)Cc/(11.0)Dol epitaxial interfaces
Output GULP files of the optimized (10.4)Cc/(10.4)Dol, (10.0)Cc/(10.0)Dol and (11.0)Cc/(11.0)Dol epitaxial interfaces; Cc is calcite, Dol is dolomite. The details of the calculations are reported in the paper [74].
Output GULP files of the optimized (10.4)Cc/(10.4)Dol, (10.0)Cc/(10.0)Dol and (11.0)Cc/(11.0)Dol epitaxial interfaces; Cc is calcite, Dol is dolomite. The details of the calculations are reported in the paper [74].
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Octave program for calculation of the surface segregation of a crystal
In this program the equations describing our five-layers segregation model are implemented. It is possible to determine the surface composition of a crystal by means of a minimization process on a closed system. The details of the model are reported in the paper [73].
In this program the equations describing our five-layers segregation model are implemented. It is possible to determine the surface composition of a crystal by means of a minimization process on a closed system. The details of the model are reported in the paper [73].
segregation_octave_program.rar | |
File Size: | 13 kb |
File Type: | rar |
(10.4) surface of calcite and magnesite
Output CRYSTAL14 geometry of the optimized (10.4) surfaces of calcite (CaCO3) and magnesite (MgCO3). The details of the calculations are reported in the paper [70].
Output CRYSTAL14 geometry of the optimized (10.4) surfaces of calcite (CaCO3) and magnesite (MgCO3). The details of the calculations are reported in the paper [70].
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(001)D/(001)Fo, (001)D/(021)Fo and (111)D/(001)Fo epitaxial interfaces; D = diamond and Fo = forsterite
Output CRYSTAL09 geometry of the three optimized interfaces. The details of the calculations are reported in the paper [69].
Output CRYSTAL09 geometry of the three optimized interfaces. The details of the calculations are reported in the paper [69].
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Epitaxy {101}-forsterite/{110}-diamond and {001}-aragonite/{-101}-zabuyelite
Output CRYSTAL09 files of the two optimized interfaces of the epitaxial systems {101}-forsterite/{110}-diamond and {001}-aragonite/{-101}-zabuyelite. The details of the calculations are reported in the paper [66].
Output CRYSTAL09 files of the two optimized interfaces of the epitaxial systems {101}-forsterite/{110}-diamond and {001}-aragonite/{-101}-zabuyelite. The details of the calculations are reported in the paper [66].
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Twinned Hydroxyapatite (Ca5(PO4)3(OH))
Output CRYSTAL09 files of the three optimized interfaces (100/001-PO4 terminated, 100/001-PO4, Ca, OH terminated and -102/100-PO4, Ca, OH terminated) of the twinned Hydroxyapatite. The details of the calculations are reported in the paper [64].
Output CRYSTAL09 files of the three optimized interfaces (100/001-PO4 terminated, 100/001-PO4, Ca, OH terminated and -102/100-PO4, Ca, OH terminated) of the twinned Hydroxyapatite. The details of the calculations are reported in the paper [64].
hydroxyapatite_twinned.rar | |
File Size: | 2601 kb |
File Type: | rar |
MgAl2O4 (spinel)
Output CRYSTAL09 files of the different surface configurations of the (100) face of MgAl2O4. The details of the calculations are reported in the paper [62].
Output CRYSTAL09 files of the different surface configurations of the (100) face of MgAl2O4. The details of the calculations are reported in the paper [62].
mgal2o4_100.rar | |
File Size: | 2509 kb |
File Type: | rar |
LiF
Output CRYSTAL09 files of the octopolar reconstructed LiF (111) slab (Li and F terminated) listing the optimized atomic coordinates, eigenvalues and eigenvectors of the vibrational modes. For further details see the paper [63].
Output CRYSTAL09 files of the octopolar reconstructed LiF (111) slab (Li and F terminated) listing the optimized atomic coordinates, eigenvalues and eigenvectors of the vibrational modes. For further details see the paper [63].
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EU IR active mode (275 cm-1) of the octopolar reconstructed LiF (111) slab. For further details see the paper [63].
f99_275.gif | |
File Size: | 741 kb |
File Type: | gif |
EU IR active mode (181.37 cm-1) of the octopolar reconstructed LiF (111) slab. For further details see the paper [63].
f27_181.gif | |
File Size: | 753 kb |
File Type: | gif |
A1g Raman active mode (146.03 cm-1) of the octopolar reconstructed LiF (111) slab. For further details see the paper [63].
f20_146.gif | |
File Size: | 147 kb |
File Type: | gif |
(001), (10-2), (010), (011), (012) and (100) surfaces of Hydroxyapatite (Ca5(PO4)3(OH))
Output CRYSTAL09 files of the (001), (10-2), (010), (011), (012) and (100) faces of the monoclinic Hydroxyapatite. The details of the calculations are reported in the paper [61].
Output CRYSTAL09 files of the (001), (10-2), (010), (011), (012) and (100) faces of the monoclinic Hydroxyapatite. The details of the calculations are reported in the paper [61].
hap_monoclinic.rar | |
File Size: | 5185 kb |
File Type: | rar |
Pyrope (Mg3Al2Si3O12)
Output CRYSTAL09 files of the different surface configurations of the (100) face of pyrope. The details of the calculations are reported in the paper [58].
Output CRYSTAL09 files of the different surface configurations of the (100) face of pyrope. The details of the calculations are reported in the paper [58].
pyrope_100.rar | |
File Size: | 1564 kb |
File Type: | rar |
Aragonite (CaCO3)
Output GULP files (*.res) of the dry and wet (with implicit water) (100), (010), (001), (110), (101), (011), (111), (102), (012), (021), (112), (121), (122), (031) and (130) faces of aragonite (CaCO3). All of the calculations were performed at T = 0K at empirical level. The wet structures were determined by using the COSMIC approach implemented in GULP. For details concerning the surfaces and calculations see the paper [56]. In order to visualize the surface structures (file.res), you must use the free GDIS software.
Output GULP files (*.res) of the dry and wet (with implicit water) (100), (010), (001), (110), (101), (011), (111), (102), (012), (021), (112), (121), (122), (031) and (130) faces of aragonite (CaCO3). All of the calculations were performed at T = 0K at empirical level. The wet structures were determined by using the COSMIC approach implemented in GULP. For details concerning the surfaces and calculations see the paper [56]. In order to visualize the surface structures (file.res), you must use the free GDIS software.
Dry faces
aragonite_dry.rar | |
File Size: | 249 kb |
File Type: | rar |
Wet faces
Rsolv = deltaSC = 1.0
r(Ca) = 2.75 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.75 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.75 angstrom r(C) = 1.70 angstrom r(O) = 1.52 angstrom |
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Forsterite (Mg2SiO4)
Output CRYSTAL09 files of the (001), (010), (021), (101), (110), (111) and (120) faces of forsterite (Mg2SiO4). The details of the calculations are reported in the paper [57].
Output CRYSTAL09 files of the (001), (010), (021), (101), (110), (111) and (120) faces of forsterite (Mg2SiO4). The details of the calculations are reported in the paper [57].
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forsterite_101.out | |
File Size: | 893 kb |
File Type: | out |
Program SLAB
(v. 1.0, July 2013)
The program SLAB is written in FORTRAN95 and is designed for analyzing the vibrational entropy, vibrational energy and free Helmholtz energy at the temperature of interest, of a slab (crystal face). The program SLAB was only compiled for LINUX machines. This program allows to determine:
(1) the contribution of each atom j to the thermodynamic properties of the whole slab;
(2) the contribution of each layer l forming the slab, with thickness d(hkl), to the thermodynamic properties of the whole slab;
(3) the contribution of an user defined group of atoms belonging to the slab;
(4) the thermal contribution to the surface free energy of a (hkl) face.
For details concerning the program SLAB see the paper [54].
(v. 1.0, July 2013)
The program SLAB is written in FORTRAN95 and is designed for analyzing the vibrational entropy, vibrational energy and free Helmholtz energy at the temperature of interest, of a slab (crystal face). The program SLAB was only compiled for LINUX machines. This program allows to determine:
(1) the contribution of each atom j to the thermodynamic properties of the whole slab;
(2) the contribution of each layer l forming the slab, with thickness d(hkl), to the thermodynamic properties of the whole slab;
(3) the contribution of an user defined group of atoms belonging to the slab;
(4) the thermal contribution to the surface free energy of a (hkl) face.
For details concerning the program SLAB see the paper [54].
slab_program_linux.rar | |
File Size: | 206 kb |
File Type: | rar |
Calcite (CaCO3)
(i) Output GULP files (*.res) of the solvated (10.4), (11.0), (10.0), (01.8), (21.4), (00.1) and (01.2) faces of calcite. The calculations were performed at T = 0K, by using the COSMIC approach implemented in GULP. For the (00.1) and (01.2) faces only the CO3 termination was considered, and only the more symmetrical surface reconstructions were taken into account; for details concerning the surface reconstructions see the papers [23] and [31]. In order to visualize the surface structures (file.res), you must use the free GDIS software.
(i) Output GULP files (*.res) of the solvated (10.4), (11.0), (10.0), (01.8), (21.4), (00.1) and (01.2) faces of calcite. The calculations were performed at T = 0K, by using the COSMIC approach implemented in GULP. For the (00.1) and (01.2) faces only the CO3 termination was considered, and only the more symmetrical surface reconstructions were taken into account; for details concerning the surface reconstructions see the papers [23] and [31]. In order to visualize the surface structures (file.res), you must use the free GDIS software.
Rsolv = deltaSC = 1.0
r(Ca) = 2.75 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.75 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.75 angstrom r(C) = 1.70 angstrom r(O) = 1.52 angstrom |
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Rsolv = deltaSC = 1.4
r(Ca) = 2.60 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.90 angstrom r(C) = 1.53 angstrom r(O) = 1.36 angstrom |
Rsolv = deltaSC = 1.4
r(Ca) = 2.90 angstrom r(C) = 1.70 angstrom r(O) = 1.52 angstrom |
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(ii) Output CRYSTAL06 files of the (10.4) and (01.2) faces of calcite (CaCO3). For the (01.2) face two terminations (Ca and CO3) were considered, whereas only the more symmetrical surface reconstruction was taken into account (symm). For details concerning the surface reconstruction and calculations see the papers [23] and [31].
calcite_104_6l.out | |
File Size: | 331 kb |
File Type: | out |
calcite_012_ca_7l_symm.out | |
File Size: | 545 kb |
File Type: | out |
calcite_012_co3_7l_symm.out | |
File Size: | 647 kb |
File Type: | out |
(iii) Output GULP files of the twinned slabs of calcite, according to the (10.4), (01.8), (01.2) and (00.1) twin laws. For details on the calculations see the paper [33].
calcite_twin_104_28l.out | |
File Size: | 478 kb |
File Type: | out |
calcite_twin_018_60l.out | |
File Size: | 744 kb |
File Type: | out |
calcite_twin_012_24l.out | |
File Size: | 584 kb |
File Type: | out |
calcite_twin_001_26l.out | |
File Size: | 211 kb |
File Type: | out |
(iv) Output GULP files of the (01.2) face of calcite. Two terminations (Ca and CO3) and two surface reconstructions (symm and nosymm) were considered. For details on the surface reconstructions and calculations see the paper [23].
calcite_012_ca_10l_symm.out | |
File Size: | 160 kb |
File Type: | out |
calcite_012_co3_10l_symm.out | |
File Size: | 167 kb |
File Type: | out |
calcite_012_ca_10l_nosymm.out | |
File Size: | 1103 kb |
File Type: | out |
calcite_012_co3_10l_nosymm.out | |
File Size: | 1112 kb |
File Type: | out |
(v) Output GULP files of the (00.1) face of calcite. Two terminations (Ca and CO3) and two surface reconstructions (50% and octopolar) were considered. For details on the surface reconstructions and calculations see the paper [31].
calcite_001_ca_50.out | |
File Size: | 1448 kb |
File Type: | out |
calcite_001_co3_50.out | |
File Size: | 1400 kb |
File Type: | out |
calcite_001_ca_octopolar.out | |
File Size: | 1452 kb |
File Type: | out |
calcite_001_co3_octopolar.out | |
File Size: | 1354 kb |
File Type: | out |
(vi) Output GULP files of the (10.0) and (11.0) faces of calcite (hexagonal prisms). For details on the calculations see the paper [34].
calcite_100_10l.out | |
File Size: | 249 kb |
File Type: | out |
calcite_110_10l.out | |
File Size: | 247 kb |
File Type: | out |
(vii) Output GULP files of the (01.8) and (21.4) faces of calcite. For details on the calculations see the paper [41].
calcite_018_16l.out | |
File Size: | 348 kb |
File Type: | out |
calcite_214_10l.out | |
File Size: | 506 kb |
File Type: | out |
Halite (NaCl)
(i) Output CRYSTAL03 files of the (001), (110) and (111) faces of halite (NaCl). For the (111) face two terminations (Na and Cl) and two surface reconstructions (50% and octopolar) were considered. For details on the surface reconstructions and calculations see the paper [22] and [28].
nacl_001_6l.out | |
File Size: | 87 kb |
File Type: | out |
nacl_110_10l.out | |
File Size: | 329 kb |
File Type: | out |
nacl_111_na_50_8l.out | |
File Size: | 515 kb |
File Type: | out |
nacl_111_cl_50_9l.out | |
File Size: | 653 kb |
File Type: | out |
nacl_111_na_octopolar_8l.out | |
File Size: | 685 kb |
File Type: | out |
nacl_111_cl_octopolar_8l.out | |
File Size: | 724 kb |
File Type: | out |