Supporting Information

Supporting Information
Modeling the HCOOH/CO2 Electrocatalytic Reaction: When
Details Are Key
Stephan N. Steinmann,[a] Carine Michel,[a, b] Renate Schwiedernoch,[c] Jean-Sebastien Filhol,[d]
and Philippe Sautet*[a, b]
cphc_201500187_sm_miscellaneous_information.pdf
´
1 Computational Details
The metal surface is modeled as a symmetric p(3×3) Ni(111) slab with a lattice constant of 3.52 Å and a thickness
of 5 layers (the middle layer is frozen in its bulk position), in a periodic box of 37.35 Å. The spin-polarized
electronic structure is described at the PBE level, 1 with an energy cut-off of 400 eV for the plane-wave basis
set. The electron–ion interactions are described by the PAW formalism. 2,3 All computations are performed with a
patched version (for the implicit solvent description) 4,5 of VASP 5.3.3 and VASP 5.3.5. 6,7 Accounting for solvation
effects is achieved by exploiting the implicit solvation model 4,5 as implemented by Hennig and co-workers under
the name VASPsol. 8 All technical settings are described in our previous publication 9 , except that we have set
the bulk dielectric constant of the solvent to the value for water (ε = 80). Note, that when we started this study,
VASPsol was incompatible with non-local van der Waals density functionals and we did therefore not apply them.
Since we are mainly comparing two electrochemical approaches, we do not expect to obtain qualitatively different
conclusions upon accounting for weak non-bonded interactions. All geometries were optimized to reach a gradient
smaller than 0.05 eV/Å (some transition states proved to converge very slowly within the SC model) with wave
functions converged to 5·10−5 eV. Note that we started from the geometries published by Jiao and coworkers 10 for
the formate pathway. For the carboxylate pathway initial guess structures for the transition states were generated by
nudged-elastic band computations and the transition states fully optimized with a quasi-Newton algorithm. Upon
convergence, the number of frequencies has been verified to correspond to a minimum or a transition state. The
precision setting of VASP is set to ”normal” and the automatic optimization of the real-space projection operators is
used.
To tune the electrode potential, the system is charged in the SC method. In order to reach an overall neutral
cell, a uniform background charge of opposite sign is applied. This uniform charge is also present in the metal slab
itself, where it is screened by the metal. Hence, the ”effective” applied charge is reduced and the DFT energy must
be corrected accordingly. 11–13 We use a parabolic fit through at least 5 different charges for each system to access
mol )−nsystem (U),
arbitrary potentials. The charge injection for a given reaction is defined as ∆ads q(U) = (nslab
surf (U)+N
surf
where N mol is the sum of the electrons in the isolated molecules (the proton is considered as a charged species)
adsorbed on the surface and nslab
surf (U) is the effective charge on the empty slab at potential U. Be reminded, that
since the number of electrons is variable in the SC formalism, one should use electronic free energies, corresponding
to the grand-canonical ensemble:
1
elec
elec
(1)
∆Gsurf (U vac ) = ∆Esurf
(U vac ) − nsurf (U vac )FU vac ≈ ∆Esurf
(U0 ) − C(U vac −U0vac )2
2
elec (U vac ) being the electronic energy at potential U vac and n
with ∆Esurf
surf is positive if electrons are removed and
negative when electrons are added, i.e., nsurf is the surface charge of the system and U vac is the vacuum scale
potential of the electrode. The reasoning behind 1 is that electrons removed from the system are transferred to
the electrode that serves as the reservoir of electrons at the potential U vac . Similarly, adding an electron from the
electrode is associated with the energetic cost of removing the electron from the reservoir. The approximate equality
refers to the quadratic development of the electronic free energy, 13,14 which can serve to introduce the notion of the
capacitance C of the surface and simplifies the link between SC and CHE results, which correspond to the zero
charge result, ∆G(U0vac ).
1
For the reaction HCOOH → CO2 + 2(H+ + e− ) it is crucial to include thermal, i.e., free energy corrections:
based on pure electronic energies, the reaction is 0.26 eV endothermic at zero bias potential, while the reaction is
exergonic by -0.35 eV, corresponding to an equilibrium redox potential of 0.18 V vs. SHE, in close agreement with
the about 0.2 V expected based on experimental data. These numbers refer to our level of theory and thus include
the effect of an implicit solvent and an activity of unity for all chemical species involved.
The free energy corrections are computed for the neutral systems by freezing the metal atoms and evaluating
the frequencies for the adsorbate. Standard statistical mechanical formulae are applied to estimate the thermal
corrections to the enthalpy and the entropy at 298.15 K. Only normal modes > 50 cm−1 are considered and
rotations are neglected. This procedure leads to close agreement between the resulting free energy correction
for CO2 + H2 → HCOOH and the corresponding free energy correction computed with Gaussian 09. 15 The main
difference between the two approaches is that VASP does not project out translations and rotations during a normal
mode analysis and hence the low energy modes are not very meaningful.
Table 1: Comparison of overpotentials for the surface charging method (SC) and the computational hydrogen
electrode (CHE). Thermodynamic overpotential (ηthermo ): potential (relative to the ideal potential of 0.18 V) at
which all intermediates are formed exothermically with respect to the reactants. Kinetic limitation ηkin potential
(relative to the ideal potential of 0.18 V) at which all transition states are formed exothermically with respect to the
reactants.
Thermodynamic overpotential
Limiting species
SC: 5
CHE: 5
Kinetic limitation
Limiting species
SC: TSdes
CHE: TSCH
Ulimit /(V vs. SHE)
-0.01
0.24
ηthermo /V
0.17
0.42
Ulimit /(V vs. SHE)
0.14
0.34
ηkin /V
0.32
0.52
References
[1] J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
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[5] D. Gunceler, K. Letchworth-Weaver, R. Sundararaman, K. A. Schwarz and T. A. Arias, Modelling and Simulation in Materials Science
and Engineering, 2013, 21, 074005.
[6] G. Kresse and J. Hafner, Phys. Rev. B, 1993, 47, 558.
[7] G. Kresse and J. Furthmuller, Phys. Rev. B, 1996, 54, 11169.
[8] K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias and R. G. Hennig, J. Chem. Phys., 2014, 140, 084106.
[9] S. N. Steinmann, C. Michel, R. Schwiedernoch and P. Sautet, submitted.
[10] Q. Luo, G. Feng, M. Beller and H. Jiao, J. Phys. Chem. C, 2012, 116, 4149.
[11] C. D. Taylor, S. A. Wasileski, J.-S. Filhol and M. Neurock, Phys. Rev. B, 2006, 73, 165402.
[12] M. Mamatkulov and J.-S. Filhol, Phys. Chem. Chem. Phys., 2011, 13, 7675.
[13] J.-S. Filhol and M.-L. Doublet, Catal. Today, 2013, 202, 87.
[14] J.-S. Filhol and M.-L. Doublet, J. Phys. Chem. C, 2014, 118, 19023.
[15] Gaussian 09, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V.
Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L.
Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven,
J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J.
2
1
TSOH
2
3
TSrot
4
Tsrot'
5
TSCH
6
7
TSdes
A
TSCH
B
C
TSR(O-H)
D
TSOH
E
Figure 1: Geometries of intermediates along the electro-oxidation of formic acid to CO2 on the Ni(111) surface.
The ”formate” and ”carboxyl” pathways are shown in the top and bottom scheme, respectively.
3
HCO2 H
CO2 H+
H+ + e−
CO2 +
2(H+ + e− )
HCO2 +
H+ + e −
HCO2 H
-0.25 V
0.0 V
0.8
Reaction Free Energy/eV
0.6
0.4
0.2
0
-0.2
-0.4
-0.6
-0.8
HCO2 H A
B
C
D
TSads
TSads
TSR(O–H) TSOH
TSCH
-1
E
7
TSCH
7 6
RefR
TSrot’
5
TSrot
4
TSOH
3 2
1 HCO2 H
Figure 2: Free energy profile for the electroreduction relative to the reference for reduction RefR (CO2 , a slab of
Ni(111) and 2 (H+ + e− )) of CO2 according to CHE (thin lines) and SC (thick lines) approach at three different
electrochemical potentials (vs. SHE): 0 V and -0.25 V where the electrochemical cell is operating at a minimal
overpotential. The path to the right goes through the formate pathway, while on the left the alternative carboxyl
path is shown. Note that until the first proton coupled electron transfer occurs (change from dark to light gray
background), all the CHE lines overlap by construction. The second formally electrochemical step occurs with the
change from light gray to white.
0.3
Fit: y(x)=0.97x
0.2
d(GSC −GCHE )(U )
dU
0.1
0
-0.1
-0.2
-0.3
-0.4
-0.3
-0.2
-0.1
0
∆
SC−CHE
ads
0.1
0.2
0.3
q
Figure 3: Derivative d∆ dU ∆G(U) as a function of ∆ads q(U) at U = 0 V. The derivative of the difference in reaction
energy between the SC and the CHE model has been computed numerically with the data at 0 and -0.25 V. Energies
are in eV and the potential in V.
4
0.3
Fit: y(x)=0.235x +0.02
0.2
d(GSC −GCHE )(U )
dU
0.1
0
-0.1
-0.2
-0.3
-0.4
-1.5
-1
-0.5
0
0.5
1
∆W
SC−CHE
Figure 4: Derivative d∆ dU ∆G(U) as a function of ∆W at U = 0 V. The derivative of the difference in reaction
energy between the SC and the CHE model has been computed numerically with the data at 0 and -0.25 V. Energies
are in eV and the potential in V.
0.05
∆GSC (0V ) − ∆GCHE (0V )
0
-0.05
-0.1
-0.15
-0.2
-0.25
-0.3
-0.35
Fit: y(x)=−0.14 · x2 − 0.14 · x
-1.5
-1
-0.5
0
0.5
1
∆W
Figure 5: ∆SC G(U) − ∆CHE G(U), i.e., the difference between the SC free energy and the CHE prediction as a
function of the difference in the workfunction (∆W ). Energies and workfunctions are relative to the Ni(111) slab
and, for the energies, to isolated formic acid. Energies are in eV and the potential in V.
5
0.2
CO2
CO2 H
HCO2 H
HCO2
CO2
0
d∆GSC,rel (U )
dU
-0.2
-0.4
-0.6
-0.8
TSrot
TSOH
TSCH
TSOH TSR(O–H)
TSdes
TSrot’
TSdes
TSCH
-1
7
E
D
C
B
A
1
2
3
4
5
6
7
-1.2
rel,SC
Figure 6: Derivative dG dU (U) , i.e., the SC free energy change from one step to the next, along the formic acid
electro-oxidation pathway at U = 0 V. The derivative has been computed numerically with the data at 0 and -0.25 V.
Energies are in eV and the potential in V.
Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox,
J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W.
Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O.
Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
6
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POSCAR_2
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T
POSCAR_3
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9983821215055355 0.9978766073906159 0.1073761337057552
T
T
0.9983821215055355 0.9978766073906159 0.8926234151749249
T
T
0.9997015400652521 0.3320863268809533 0.1072382189427425
T
T
0.9997015400652521 0.3320863268809533 0.8927621882013858
T
T
0.0018615145256314 0.6684363753387591 0.1075732231065643
T
T
0.0018615145256314 0.6684363753387591 0.8924272121186675
T
T
0.3311908125992270 0.9948632349372009 0.1070445779077283
T
T
0.3311908125992270 0.9948632349372009 0.8929553967398511
T
T
0.3301550851074164 0.3317106455955245 0.1116461634311821
T
T
0.3301550851074164 0.3317106455955245 0.8883541504345300
T
T
0.3336133899834756 0.6679356444849798 0.1076402502655942
T
T
0.3336133899834756 0.6679356444849798 0.8923597917562088
T
T
0.6672222335911548 0.9975306196568621 0.1074448871450365
T
T
0.6672222335911548 0.9975306196568621 0.8925550735015398
T
T
0.6690596140412233 0.3322492205221568 0.1116011328279968
T
T
0.6690596140412233 0.3322492205221568 0.8883987549328892
T
T
0.6700033437357056 0.6713441766991098 0.1071592563605525
T
T
0.6700033437357056 0.6713441766991098 0.8928408165273618
T
T
0.2239549072348158 0.1140052787538584 0.0547385879114277
T
T
0.2239549072348158 0.1140052787538584 0.9452614462608391
T
T
0.2235548674338867 0.4427442177244862 0.0550083451137711
T
T
0.2235548674338867 0.4427442177244862 0.9449916543286874
T
T
0.2224851300140652 0.7767537927713005 0.0541509261109043
T
T
0.2224851300140652 0.7767537927713005 0.9458491034992732
T
T
0.5570788293183818 0.1138117743976282 0.0547618788455012
T
T
0.5570788293183818 0.1138117743976282 0.9452381449183164
T
T
0.5542678810140330 0.4417018687508658 0.0554069466079428
T
T
0.5542678810140330 0.4417018687508658 0.9445930081164660
T
T
0.5542119135193451 0.7766294009236607 0.0541348668324140
T
T
0.5542119135193451 0.7766294009236607 0.9458651421709867
T
T
0.8889496958014189 0.1110142977419301 0.0540975864972803
T
T
0.8889496958014189 0.1110142977419301 0.9459024376141846
T
T
0.8858352457659413 0.4425982551423632 0.0549794944880025
T
T
0.8858352457659413 0.4425982551423632 0.9450205520781334
T
T
0.8888855113816524 0.7768035087770657 0.0540571113704154
T
T
0.8888855113816524 0.7768035087770657 0.9459428758458194
T
T
0.4970108640628275 0.3269845507915325 0.1791068245845445
T
T
0.4970108640628275 0.3269845507915325 0.8208927317632863
T
T
0.3452310720539878 0.3286799171181756 0.1639911992803048
T
T
0.3452310720539878 0.3286799171181756 0.8360087021866948
T
T
0.6504832698416424 0.3289136248073758 0.1639488393213408
T
T
0.6504832698416424 0.3289136248073758 0.8360514487205696
T
T
0.4951897189261374 0.3232534270967503 0.2086801581163877
T
T
0.4951897189261374 0.3232534270967503 0.7913201108036453
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_4
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9971778441082478 0.9981289611953985 0.1073371220392636
T
T
0.9971778441082478 0.9981289611953985 0.8926625256112413
T
T
0.9999761795112883 0.3331847071919951 0.1078484194801513
T
T
0.9999761795112883 0.3331847071919951 0.8921511583785151
T
T
0.0004308893018931 0.6666014635758433 0.1077930503176206
T
T
0.0004308893018931 0.6666014635758433 0.8922069167443893
T
T
0.3302538004718071 0.9919720181100620 0.1089009001850291
T
T
0.3302538004718071 0.9919720181100620 0.8910986285564755
T
T
0.3278382582004527 0.3361057136562595 0.1092439752246934
T
T
0.3278382582004527 0.3361057136562595 0.8907563906934893
T
T
0.3337616313467011 0.6666977006567943 0.1078576881901154
T
T
0.3337616313467011 0.6666977006567943 0.8921418233994490
T
T
0.6701476493547827 0.9979827074328472 0.1072208733532729
T
T
0.6701476493547827 0.9979827074328472 0.8927791192459840
T
T
0.6752163063490350 0.3364880153601087 0.1097051882629203
T
T
0.6752163063490350 0.3364880153601087 0.8902952071745334
T
T
0.6703432841648007 0.6716102485156931 0.1071820262860140
T
T
0.6703432841648007 0.6716102485156931 0.8928183428259304
T
T
0.2234558768689083 0.1116266042395181 0.0543851366635389
T
T
0.2234558768689083 0.1116266042395181 0.9456149080073804
T
T
0.2232006680494653 0.4433875389826172 0.0550020216870905
T
T
0.2232006680494653 0.4433875389826172 0.9449979835254226
T
T
0.2233498244515643 0.7792643202672422 0.0549500086939870
T
T
0.2233498244515643 0.7792643202672422 0.9450499802667509
T
T
0.5550141626251962 0.1115652208783374 0.0545044349492031
T
T
0.5550141626251962 0.1115652208783374 0.9454955587851456
T
T
0.5544642975757925 0.4428442296585499 0.0545725833085868
T
T
0.5544642975757925 0.4428442296585499 0.9454273873036285
T
T
0.5537987067515212 0.7766937705847119 0.0541622563251453
T
T
0.5537987067515212 0.7766937705847119 0.9458377579355327
T
T
0.8893245179333754 0.1115188386245420 0.0541126692719338
T
T
0.8893245179333754 0.1115188386245420 0.9458873184224751
T
T
0.8857097919301055 0.4424560776615569 0.0551286996537913
T
T
0.8857097919301055 0.4424560776615569 0.9448713407861020
T
T
0.8892596007816957 0.7770043656185944 0.0541312080560123
T
T
0.8892596007816957 0.7770043656185944 0.9458688000902109
T
T
0.4075418768503098 0.2066925354534191 0.1822766749120115
T
T
0.4075418768503098 0.2066925354534191 0.8177232535269914
T
T
0.2583895495273741 0.2012519451710077 0.1962033984236639
T
T
0.2583895495273741 0.2012519451710077 0.8037969546920808
T
T
0.4445694655947214 0.2302231272570446 0.1463185809273120
T
T
0.4445694655947214 0.2302231272570446 0.8536814723879851
T
T
0.5299796583147232 0.1935699853587175 0.1966609450933113
T
T
0.5299796583147232 0.1935699853587175 0.8033387742883015
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_5
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9987942251355545 0.9980518013224539 0.1075369387542921
T
T
0.9987942251355545 0.9980518013224539 0.8924630638958404
T
T
0.9985306733619789 0.3323033299484593 0.1077399832516776
T
T
0.9985306733619789 0.3323033299484593 0.8922596546243526
T
T
0.0012830497889633 0.6671804164526723 0.1078363432355485
T
T
0.0012830497889633 0.6671804164526723 0.8921635869334767
T
T
0.3322514355998173 0.9951792916065980 0.1074333406056526
T
T
0.3322514355998173 0.9951792916065980 0.8925667434278991
T
T
0.3334634284476993 0.3327502047142341 0.1112446534514323
T
T
0.3334634284476993 0.3327502047142341 0.8887556963492752
T
T
0.3336892957400293 0.6677262248045128 0.1078830896026409
T
T
0.3336892957400293 0.6677262248045128 0.8921171342853250
T
T
0.6675891514152903 0.9986724465323612 0.1077702467601457
T
T
0.6675891514152903 0.9986724465323612 0.8922299972913961
T
T
0.6695583218297241 0.3324431735922783 0.1096141455613352
T
T
0.6695583218297241 0.3324431735922783 0.8903854697028872
T
T
0.6706647958265308 0.6709451331127559 0.1073191155249134
T
T
0.6706647958265308 0.6709451331127559 0.8926811724795229
T
T
0.2242673292377008 0.1138438822425237 0.0548325633467648
T
T
0.2242673292377008 0.1138438822425237 0.9451674786437602
T
T
0.2233890297011423 0.4426670042628603 0.0551306102867559
T
T
0.2233890297011423 0.4426670042628603 0.9448693462034082
T
T
0.2225928091257213 0.7768446327137879 0.0543065784818707
T
T
0.2225928091257213 0.7768446327137879 0.9456934034474785
T
T
0.5562963065703037 0.1122144133189081 0.0545491587069609
T
T
0.5562963065703037 0.1122144133189081 0.9454508029228929
T
T
0.5540994865261474 0.4426119960634928 0.0549097751291993
T
T
0.5540994865261474 0.4426119960634928 0.9450902152572072
T
T
0.5543541749121907 0.7767632732274146 0.0542880318732516
T
T
0.5543541749121907 0.7767632732274146 0.9457119586098952
T
T
0.8895163652129472 0.1108380028097315 0.0542606929935363
T
T
0.8895163652129472 0.1108380028097315 0.9457393542390176
T
T
0.8875112943807150 0.4431446599462703 0.0547510185341147
T
T
0.8875112943807150 0.4431446599462703 0.9452489944338373
T
T
0.8893183454521681 0.7771068214692701 0.0542269909147711
T
T
0.8893183454521681 0.7771068214692701 0.9457730353757153
T
T
0.5145932542478330 0.3276594195789915 0.1775315752647415
T
T
0.5145932542478330 0.3276594195789915 0.8224683248272585
T
T
0.5542897947824503 0.3308093124994994 0.2090953707147448
T
T
0.5542897947824503 0.3308093124994994 0.7909043795494571
T
T
0.3612647524105868 0.3308278050979223 0.1620498954397841
T
T
0.3612647524105868 0.3308278050979223 0.8379501993173709
T
T
0.6347294671842588 0.3191183545652832 0.1573142176881828
T
T
0.6347294671842588 0.3191183545652832 0.8426861994532958
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_6
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9970837308245047 0.9980641396602002 0.1073090085380339
T
T
0.9970837308245047 0.9980641396602002 0.8926914153676198
T
T
0.9962486623016641 0.3306522384712171 0.1075775872907039
T
T
0.9962486623016641 0.3306522384712171 0.8924227276418881
T
T
0.0007873842710890 0.6657022269294839 0.1080058678470400
T
T
0.0007873842710890 0.6657022269294839 0.8919939724095238
T
T
0.3313086443372285 0.9941177205348525 0.1074689355892629
T
T
0.3313086443372285 0.9941177205348525 0.8925313842058500
T
T
0.3265656082280853 0.3300641192073931 0.1108375980388972
T
T
0.3265656082280853 0.3300641192073931 0.8891620373884888
T
T
0.3319863758718756 0.6658892582287048 0.1075886946634417
T
T
0.3319863758718756 0.6658892582287048 0.8924111994307390
T
T
0.6657603269350024 0.9976294951327266 0.1078507355180421
T
T
0.6657603269350024 0.9976294951327266 0.8921493364275007
T
T
0.6612844598776628 0.3284883335943482 0.1120454135439922
T
T
0.6612844598776628 0.3284883335943482 0.8879544936151297
T
T
0.6675990150721445 0.6694070820333438 0.1079614095825576
T
T
0.6675990150721445 0.6694070820333438 0.8920385499440330
T
T
0.2227568561561170 0.1120315421653636 0.0545608485041912
T
T
0.2227568561561170 0.1120315421653636 0.9454391498929168
T
T
0.2227136168565895 0.4422115994463117 0.0550787204282724
T
T
0.2227136168565895 0.4422115994463117 0.9449212760197742
T
T
0.2217714087327251 0.7762343435733970 0.0541740550856209
T
T
0.2217714087327251 0.7762343435733970 0.9458259516862421
T
T
0.5556447506340026 0.1127901531664375 0.0547299169623656
T
T
0.5556447506340026 0.1127901531664375 0.9452700469658524
T
T
0.5537302730884185 0.4421625126177405 0.0548198576387145
T
T
0.5537302730884185 0.4421625126177405 0.9451801848008093
T
T
0.5540140278747628 0.7762994167175031 0.0543336542847491
T
T
0.5540140278747628 0.7762994167175031 0.9456663408005901
T
T
0.8876639400275800 0.1100752496122084 0.0542188663573497
T
T
0.8876639400275800 0.1100752496122084 0.9457811557972875
T
T
0.8864215573522516 0.4423653623946852 0.0545552722261962
T
T
0.8864215573522516 0.4423653623946852 0.9454447372474274
T
T
0.8883929154224528 0.7762287784214152 0.0541037024334291
T
T
0.8883929154224528 0.7762287784214152 0.9458963005210786
T
T
0.5203205060764460 0.2436143875588743 0.1594246305207379
T
T
0.5203205060764460 0.2436143875588743 0.8405757795100838
T
T
0.6075376482547773 0.1901779201642056 0.1807416411702343
T
T
0.6075376482547773 0.1901779201642056 0.8192588375287306
T
T
0.3722653741387888 0.2827559042218641 0.1609661803128528
T
T
0.3722653741387888 0.2827559042218641 0.8390336101756352
T
T
0.7860410067107759 0.5637025597302990 0.1325887821342398
T
T
0.7860410067107759 0.5637025597302990 0.8674112420801329
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_7
Ni C O
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
45
2
4
Selective dynamics
Direct
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F
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F
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F
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F
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F
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F
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F
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F
F
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F
F
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T
T
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T
T
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T
T
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T
T
0.9991573956169637 0.6661207834416889 0.1077299036208742
T
T
0.9991573956169637 0.6661207834416889 0.8922702293700382
T
T
0.3311489387519932 0.9946648317680149 0.1075054106625150
T
T
0.3311489387519932 0.9946648317680149 0.8924949265586870
T
T
0.3303209842603722 0.3320548665145425 0.1111474765980640
T
T
0.3303209842603722 0.3320548665145425 0.8888525778604751
T
T
0.3322207330291287 0.6671958795933832 0.1077549103760375
T
T
0.3322207330291287 0.6671958795933832 0.8922450074375166
T
T
0.6656835914779859 0.9988751665453733 0.1078070830275800
T
T
0.6656835914779859 0.9988751665453733 0.8921926812513736
T
T
0.6644944961267274 0.3322708977196536 0.1108568982669778
T
T
0.6644944961267274 0.3322708977196536 0.8891435596030591
T
T
0.6698242243898196 0.6712658175248318 0.1074320193009944
T
T
0.6698242243898196 0.6712658175248318 0.8925677107015624
T
T
0.2233615204435218 0.1131383153749849 0.0547633360473284
T
T
0.2233615204435218 0.1131383153749849 0.9452366861941798
T
T
0.2228841870134251 0.4420700521344469 0.0552062448730844
T
T
0.2228841870134251 0.4420700521344469 0.9447937893494034
T
T
0.2220600874681124 0.7764769618460392 0.0542796507265054
T
T
0.2220600874681124 0.7764769618460392 0.9457203297133474
T
T
0.5557272832599252 0.1123913358970757 0.0545545841776012
T
T
0.5557272832599252 0.1123913358970757 0.9454453892030450
T
T
0.5544351050500259 0.4425062280129360 0.0548598627021976
T
T
0.5544351050500259 0.4425062280129360 0.9451401268202315
T
T
0.5538182194431210 0.7764936599481491 0.0543023572681077
T
T
0.5538182194431210 0.7764936599481491 0.9456976718418831
T
T
0.8882513849175544 0.1108096607092216 0.0542953437348630
T
T
0.8882513849175544 0.1108096607092216 0.9457046624730210
T
T
0.8873937102969760 0.4430954406532953 0.0545451713246620
T
T
0.8873937102969760 0.4430954406532953 0.9454548517760346
T
T
0.8886096277081253 0.7766871420188038 0.0542277457119917
T
T
0.8886096277081253 0.7766871420188038 0.9457723034755494
T
T
0.5722620602486935 0.3244777102700979 0.1602331081119150
T
T
0.5722620602486935 0.3244777102700979 0.8397666187181894
T
T
0.6913854155671179 0.3197107092388254 0.1818683235705458
T
T
0.6913854155671179 0.3197107092388254 0.8181313696650766
T
T
0.4029277140131939 0.3273374606359181 0.1616759490522839
T
T
0.4029277140131939 0.3273374606359181 0.8383238984830228
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_A
Ni C O H
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0.0000000000000000
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0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
4
Selective dynamics
Direct
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F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
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F
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F
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F
F
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F
F
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F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.0012128642680777 0.0009398085839404 0.1078735442086600
T
T
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T
T
0.0029817824397241 0.3335456499119419 0.1074767156003421
T
T
0.0029817824397241 0.3335456499119419 0.8925230027376397
T
T
0.0034274541803385 0.6710314162484655 0.1071434564162420
T
T
0.0034274541803385 0.6710314162484655 0.8928566209820059
T
T
0.3325465393205317 0.9995273956447484 0.1077448306666582
T
T
0.3325465393205317 0.9995273956447484 0.8922552738233621
T
T
0.3325221865308693 0.3337605585820370 0.1077158709085890
T
T
0.3325221865308693 0.3337605585820370 0.8922843806763326
T
T
0.3343626216840880 0.6677012306433200 0.1080543349095756
T
T
0.3343626216840880 0.6677012306433200 0.8919454993852930
T
T
0.6691469433118973 0.9993073861427891 0.1076734784993279
T
T
0.6691469433118973 0.9993073861427891 0.8923264147678949
T
T
0.6688047510354386 0.3348506156625241 0.1128369473300931
T
T
0.6688047510354386 0.3348506156625241 0.8871626230842171
T
T
0.6692257417407683 0.6704641011529426 0.1075056328183797
T
T
0.6692257417407683 0.6704641011529426 0.8924944203781290
T
T
0.2234032169880996 0.1121253168845994 0.0543441520350402
T
T
0.2234032169880996 0.1121253168845994 0.9456558341566348
T
T
0.2235475879444198 0.4465713186756732 0.0542576228704351
T
T
0.2235475879444198 0.4465713186756732 0.9457423547191038
T
T
0.2241281245634362 0.7780373522876857 0.0541861693551248
T
T
0.2241281245634362 0.7780373522876857 0.9458137868937961
T
T
0.5579565897605895 0.1149644757985663 0.0552767918366863
T
T
0.5579565897605895 0.1149644757985663 0.9447231606479851
T
T
0.5577744973706543 0.4434874367614322 0.0551692408700696
T
T
0.5577744973706543 0.4434874367614322 0.9448307301673131
T
T
0.5547864109606351 0.7775423490830795 0.0542742500992999
T
T
0.5547864109606351 0.7775423490830795 0.9457257303596096
T
T
0.8892941907543456 0.1116317597811204 0.0542421491461467
T
T
0.8892941907543456 0.1116317597811204 0.9457578901697887
T
T
0.8866215159891929 0.4434883126945331 0.0549986470048012
T
T
0.8866215159891929 0.4434883126945331 0.9450013609056354
T
T
0.8894007882239917 0.7783732426641548 0.0541104871730057
T
T
0.8894007882239917 0.7783732426641548 0.9458894720783491
T
T
0.8208066233299401 0.4876447972816174 0.1866705385174815
T
T
0.8208066233299401 0.4876447972816174 0.8133293699616583
T
T
0.6820289252737118 0.3444171885597514 0.1697043316651500
T
T
0.6820289252737118 0.3444171885597514 0.8302955728328613
T
T
0.8254836440982488 0.4795343575608480 0.2223980262233803
T
T
0.8254836440982488 0.4795343575608480 0.7776014853029741
T
T
0.9453095019223059 0.6051536745131056 0.2315968357888571
T
T
0.9453095019223059 0.6051536745131056 0.7684029476742957
T
T
0.9467631236317113 0.6278763832497339 0.1736791521176595
T
T
0.9467631236317113 0.6278763832497339 0.8263208885537001
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_B
Ni C O H
2.49000000000000
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0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
4
Selective dynamics
Direct
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F
F
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F
F
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F
F
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F
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F
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F
F
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F
F
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F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
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T
T
0.0032668272627857 0.0050235951499217 0.8924945566967479
T
T
0.0034507071922510 0.3336219839964131 0.1081380069707325
T
T
0.0034507071922510 0.3336219839964131 0.8918619297699890
T
T
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T
T
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T
T
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T
T
0.3323524852089104 0.9987054240726811 0.8923677162450059
T
T
0.3328074488109172 0.3333277368624695 0.1072989351873029
T
T
0.3328074488109172 0.3333277368624695 0.8927012063097371
T
T
0.3358566545429116 0.6676847254479008 0.1083317478640567
T
T
0.3358566545429116 0.6676847254479008 0.8916682438426521
T
T
0.6682100021656640 0.9986174560901894 0.1076527174123590
T
T
0.6682100021656640 0.9986174560901894 0.8923475489171202
T
T
0.6600531513418617 0.3227287043999850 0.1106755281148348
T
T
0.6600531513418617 0.3227287043999850 0.8893246063797138
T
T
0.6742079517818366 0.6728397857798761 0.1100874363198305
T
T
0.6742079517818366 0.6728397857798761 0.8899125389893705
T
T
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T
T
0.2239407876669612 0.1117990152637461 0.9457577562102684
T
T
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T
T
0.2236055489856394 0.4463199790545984 0.9458313541420874
T
T
0.2216715314733328 0.7766751685897714 0.0545618920580363
T
T
0.2216715314733328 0.7766751685897714 0.9454381274999865
T
T
0.5574366160755979 0.1131995599982951 0.0550774031123749
T
T
0.5574366160755979 0.1131995599982951 0.9449226104923795
T
T
0.5582935775031157 0.4459582497742901 0.0547744908049816
T
T
0.5582935775031157 0.4459582497742901 0.9452255424060840
T
T
0.5557290572731622 0.7761498780032747 0.0547327589213631
T
T
0.5557290572731622 0.7761498780032747 0.9452672358306888
T
T
0.8892712117602922 0.1122227819212080 0.0543311251051834
T
T
0.8892712117602922 0.1122227819212080 0.9456688924728981
T
T
0.8880979913676604 0.4453128388968448 0.0549095645789791
T
T
0.8880979913676604 0.4453128388968448 0.9450904732670635
T
T
0.8901351382093963 0.7772695098760105 0.0545427418444536
T
T
0.8901351382093963 0.7772695098760105 0.9454572493372065
T
T
0.8004995390516438 0.6193457527984682 0.1521074450664958
T
T
0.8004995390516438 0.6193457527984682 0.8478927363316969
T
T
0.7008188862346096 0.4267329423618850 0.1608269207574223
T
T
0.7008188862346096 0.4267329423618850 0.8391732350941370
T
T
0.8737411814923546 0.7591430951277272 0.1791750038610350
T
T
0.8737411814923546 0.7591430951277272 0.8208246673860042
T
T
0.8384968382641356 0.6833940748888180 0.2020876328071933
T
T
0.8384968382641356 0.6833940748888180 0.7979124451760654
T
T
0.1203919436773238 0.5601220411425828 0.1331260023345636
T
T
0.1203919436773238 0.5601220411425828 0.8668736799415053
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_C
Ni C O H
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Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
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F
F
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F
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F
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F
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F
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F
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F
F
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F
F
0.0000000000000000 0.6666666666666643 0.0000000000000000
F
F
0.1138085249492208 0.2241883165862849 0.0552066761388386
T
T
0.1138085249492208 0.2241883165862849 0.9447933254726154
T
T
0.4454113787273155 0.2212549134713803 0.0542392312807835
T
T
0.4454113787273155 0.2212549134713803 0.9457607232970475
T
T
0.7784887347217828 0.2210530943497757 0.0543273627600926
T
T
0.7784887347217828 0.2210530943497757 0.9456726454231141
T
T
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T
T
0.4425352667484473 0.5535283103827559 0.9451905122678630
T
T
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T
T
0.7783677397778631 0.5544408302832778 0.9458155763187018
T
T
0.1129954935012610 0.5548591028719063 0.0546527063883087
T
T
0.1129954935012610 0.5548591028719063 0.9453473213970738
T
T
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T
T
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T
T
0.7785804359786003 0.8875720728223991 0.0542029228548467
T
T
0.7785804359786003 0.8875720728223991 0.9457970865748299
T
T
0.1124710009291257 0.8869492255109196 0.0546090647514110
T
T
0.1124710009291257 0.8869492255109196 0.9453909315259421
T
T
0.2229043810726935 0.4375703335845877 0.1111144856098337
T
T
0.2229043810726935 0.4375703335845877 0.8888854295713442
T
T
0.5580434674053353 0.4414652577882965 0.1075618027354074
T
T
0.5580434674053353 0.4414652577882965 0.8924383263145081
T
T
0.8854587948200962 0.4408312267072854 0.1073655112345078
T
T
0.8854587948200962 0.4408312267072854 0.8926340461944634
T
T
0.5609940753635722 0.7791174390114035 0.1073940304113919
T
T
0.5609940753635722 0.7791174390114035 0.8926062889137043
T
T
0.8885834456245455 0.7756330411242424 0.1077274797913244
T
T
0.8885834456245455 0.7756330411242424 0.8922727600255247
T
T
0.2232463861761661 0.7770417359735636 0.1106732598470686
T
T
0.2232463861761661 0.7770417359735636 0.8893262975466171
T
T
0.5571901790376427 0.1096833431416345 0.1078018307189593
T
T
0.5571901790376427 0.1096833431416345 0.8921985101450461
T
T
0.8880346655231028 0.1069123188925232 0.1076584247545999
T
T
0.8880346655231028 0.1069123188925232 0.8923418861163452
T
T
0.2235561175894508 0.1075921130761355 0.1077294849554039
T
T
0.2235561175894508 0.1075921130761355 0.8922706985448794
T
T
0.2254478636054640 0.6918620728591282 0.1570546961133726
T
T
0.2254478636054640 0.6918620728591282 0.8429450862122582
T
T
0.2266470227893000 0.5242309512573589 0.1623170220855615
T
T
0.2266470227893000 0.5242309512573589 0.8376832722665579
T
T
0.2241609343799341 0.7994161528620953 0.1856500994831028
T
T
0.2241609343799341 0.7994161528620953 0.8143500303544567
T
T
0.2239174154553467 0.7244425517175042 0.2074390053139683
T
T
0.2239174154553467 0.7244425517175042 0.7925605486412447
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_D
Ni C O H
2.49000000000000
3.0000000000000000
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-1.5000000000000000
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0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
F
F
0.3333333333333357 0.0000000000000000 0.0000000000000000
F
F
0.6666666666666643 0.0000000000000000 0.0000000000000000
F
F
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F
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T
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T
T
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T
T
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T
T
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T
T
0.7778580485256724 0.2227824629382567 0.9458181462019066
T
T
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T
T
0.4438410126672139 0.5538807734723316 0.9454114219919938
T
T
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T
T
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T
T
0.1126945296786528 0.5537914441919566 0.0550785361858873
T
T
0.1126945296786528 0.5537914441919566 0.9449214797513942
T
T
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T
T
0.4447609892686457 0.8886017702652804 0.9457150317553141
T
T
0.7785582583304469 0.8884011686110822 0.0541292100329975
T
T
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T
T
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T
T
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T
T
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T
T
0.2190411435313359 0.4451883770161909 0.8889668025630960
T
T
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T
T
0.5564718159605643 0.4443821248675792 0.8892287931195707
T
T
0.8877721862029638 0.4443950083770294 0.1075687341733476
T
T
0.8877721862029638 0.4443950083770294 0.8924312132930875
T
T
0.5590426340905740 0.7822417409516530 0.1073037382977458
T
T
0.5590426340905740 0.7822417409516530 0.8926966546463424
T
T
0.8905365174963065 0.7785561237708108 0.1076635972624808
T
T
0.8905365174963065 0.7785561237708108 0.8923365964469516
T
T
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T
T
0.2227392605892414 0.7789523764478056 0.8923825553487680
T
T
0.5566208885945317 0.1105693061951290 0.1077627490655683
T
T
0.5566208885945317 0.1105693061951290 0.8922369090677298
T
T
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T
T
0.8870242353704438 0.1097733896678264 0.8925183634780322
T
T
0.2217326803552060 0.1060280532502545 0.1073157459991896
T
T
0.2217326803552060 0.1060280532502545 0.8926842929048795
T
T
0.4664314527869365 0.4431073208260128 0.1570409157042222
T
T
0.4664314527869365 0.4431073208260128 0.8429590973651103
T
T
0.2986860244863354 0.4423643207548472 0.1621556651868265
T
T
0.2986860244863354 0.4423643207548472 0.8378447233581775
T
T
0.5690695054277048 0.4442009947129955 0.1865366176319855
T
T
0.5690695054277048 0.4442009947129955 0.8134629793635153
T
T
0.6952701410722699 0.4448387392743118 0.1789325888063255
T
T
0.6952701410722699 0.4448387392743118 0.8210678470478717
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_E
Ni C O H
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Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
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F
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F
F
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F
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F
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F
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F
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F
F
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F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
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T
T
0.9974980744419809 0.9976222425547112 0.8927340152723550
T
T
0.9961093172027236 0.3306948592001058 0.1082778840872494
T
T
0.9961093172027236 0.3306948592001058 0.8917225265617656
T
T
0.9979351282139898 0.6655924302549414 0.1083018851463032
T
T
0.9979351282139898 0.6655924302549414 0.8916978377620246
T
T
0.3316297058485631 0.9953015577316943 0.1072575388715825
T
T
0.3316297058485631 0.9953015577316943 0.8927422800743694
T
T
0.3317322298218618 0.3304959087097289 0.1111248862891119
T
T
0.3317322298218618 0.3304959087097289 0.8888754290892674
T
T
0.3327314457391871 0.6666479499302580 0.1083850697968321
T
T
0.3327314457391871 0.6666479499302580 0.8916146924988901
T
T
0.6659065087104122 0.9979591309434244 0.1076947279455312
T
T
0.6659065087104122 0.9979591309434244 0.8923049146996760
T
T
0.6626148269649569 0.3293709771881894 0.1106467243311057
T
T
0.6626148269649569 0.3293709771881894 0.8893528782923203
T
T
0.6686728194926834 0.6694653320031501 0.1072716031199644
T
T
0.6686728194926834 0.6694653320031501 0.8927283122125803
T
T
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T
T
0.2229934537317429 0.1125478540553798 0.9453607785010386
T
T
0.2234135660337502 0.4415495090967379 0.0551630389471548
T
T
0.2234135660337502 0.4415495090967379 0.9448369305654958
T
T
0.2219800997171747 0.7759127059166209 0.0542326191550020
T
T
0.2219800997171747 0.7759127059166209 0.9457674101413573
T
T
0.5559802970947900 0.1115643398265043 0.0544046044901788
T
T
0.5559802970947900 0.1115643398265043 0.9455954288086318
T
T
0.5545597046365494 0.4421675153649295 0.0547614213382718
T
T
0.5545597046365494 0.4421675153649295 0.9452385521229357
T
T
0.5532455761860308 0.7757763874906836 0.0543824939333130
T
T
0.5532455761860308 0.7757763874906836 0.9456175340479805
T
T
0.8887137566584522 0.1110123951217268 0.0543105520760967
T
T
0.8887137566584522 0.1110123951217268 0.9456894343815058
T
T
0.8871495650082786 0.4426503327143760 0.0544958613137145
T
T
0.8871495650082786 0.4426503327143760 0.9455041715163015
T
T
0.8885833685113050 0.7757484829496921 0.0542607396270618
T
T
0.8885833685113050 0.7757484829496921 0.9457392859411151
T
T
0.5614257000021977 0.2991384090348577 0.1599863057881847
T
T
0.5614257000021977 0.2991384090348577 0.8400140270103009
T
T
0.3991790533447066 0.3151227854672018 0.1614151983353979
T
T
0.3991790533447066 0.3151227854672018 0.8385846402366465
T
T
0.6699181099108773 0.2755324368585759 0.1815042428899846
T
T
0.6699181099108773 0.2755324368585759 0.8184962173777859
T
T
0.1096581194112930 0.5555790286381268 0.1324253700754087
T
T
0.1096581194112930 0.5555790286381268 0.8675747751042250
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_HCOOH
C O H
2.49000000000000
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C
O
H
1
2
2
Selective dynamics
Direct
0.3716049260573625 0.4273020631603441 0.3744575264061221
T
T
0.3143406503770549 0.3041507743104395 0.3268625424961755
T
T
0.4723057810200254 0.6348776977899219 0.3679148705477959
T
T
0.3489295576690262 0.3859330061755067 0.4299811712732565
T
T
0.4911780518375308 0.6689949389102403 0.3183018896007497
T
T
T
T
T
T
T
POSCAR_CO2
C O
2.49000000000000
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C
O
1
2
Selective dynamics
Direct
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T
T
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T
T
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T
T
T
T
T
POSCAR_slab111
Ni
2.49000000000000
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Ni
45
Selective dynamics
Direct
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F
F
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F
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F
F
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F
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F
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F
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F
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F
F
0.0000000000000000 0.6666666666666643 0.0000000000000000
F
F
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T
T
0.1121377039838833 0.2223532451808339 0.0546032616293743
T
T
0.4457384254688250 0.2224890675063307 0.9453511577608253
T
T
0.4457384254688250 0.2224890675063307 0.0546483422391830
T
T
0.7781147492284859 0.2224830509665807 0.9454187468258084
T
T
0.7781147492284859 0.2224830509665807 0.0545815531741951
T
T
0.4456001147135993 0.5555968203072794 0.9452660762719702
T
T
0.4456001147135993 0.5555968203072794 0.0547341237280321
T
T
0.7781344619561281 0.5547541295351053 0.9453271567858934
T
T
0.7781344619561281 0.5547541295351053 0.0546726432141114
T
T
0.1117449583403953 0.5550199609377060 0.9453439863669146
T
T
0.1117449583403953 0.5550199609377060 0.0546557136330819
T
T
0.4455202707950221 0.8889034275282839 0.9454317388602149
T
T
0.4455202707950221 0.8889034275282839 0.0545678611397875
T
T
0.7788662403715847 0.8890431014530051 0.9454282165355963
T
T
0.7788662403715847 0.8890431014530051 0.0545722834644025
T
T
0.1120167023917560 0.8887961766873076 0.9454263171748210
T
T
0.1120167023917560 0.8887961766873076 0.0545741828251778
T
T
0.2237068394997550 0.4443186639310568 0.8917073928769028
T
T
0.2237068394997550 0.4443186639310568 0.1082926071230972
T
T
0.5570354373836679 0.4443044196762571 0.8916171203567984
T
T
0.5570354373836679 0.4443044196762571 0.1083829796432028
T
T
0.8903541195806426 0.4444984848878235 0.8916890347427398
T
T
0.8903541195806426 0.4444984848878235 0.1083105652572556
T
T
0.5567255189386699 0.7778218377093324 0.8917593384198170
T
T
0.5567255189386699 0.7778218377093324 0.1082405615801818
T
T
0.8901822818713114 0.7780061886231806 0.8918560744515176
T
T
0.8901822818713114 0.7780061886231806 0.1081440255484836
T
T
0.2237007298697051 0.7775066470360912 0.8919526699259208
T
T
0.2237007298697051 0.7775066470360912 0.1080472300740780
T
T
0.5568452061730653 0.1109579905195872 0.8917533164170877
T
T
0.5568452061730653 0.1109579905195872 0.1082469835829158
T
T
0.8900166016453426 0.1112067932944072 0.8918417173784192
T
T
0.8900166016453426 0.1112067932944072 0.1081578826215761
T
T
0.2237118626354047 0.1112903772473643 0.8917763193410408
T
T
0.2237118626354047 0.1112903772473643 0.1082233806589556
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-CH-5-6
Ni C O H
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Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
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F
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F
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F
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F
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F
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F
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F
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F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9958499621959847 0.9975459020968853 0.1073806454415831
T
T
0.9958499621959847 0.9975459020968853 0.8926189198698028
T
T
0.9952421957881190 0.3306408669295239 0.1074010809782998
T
T
0.9952421957881190 0.3306408669295239 0.8925985297689432
T
T
0.9974839748597006 0.6655670199731539 0.1079704324744055
T
T
0.9974839748597006 0.6655670199731539 0.8920298571527253
T
T
0.3277441356880913 0.9930199272448130 0.1073266981441792
T
T
0.3277441356880913 0.9930199272448130 0.8926734282465881
T
T
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T
T
0.3263916021169776 0.3313384979367057 0.8893709726375263
T
T
0.3298391291614572 0.6661897168868517 0.1077269405005757
T
T
0.3298391291614572 0.6661897168868517 0.8922732178740845
T
T
0.6636173819285963 0.9965899129560470 0.1076523237697845
T
T
0.6636173819285963 0.9965899129560470 0.8923478989235909
T
T
0.6649307474785805 0.3309731922733899 0.1100649989538512
T
T
0.6649307474785805 0.3309731922733899 0.8899345536131386
T
T
0.6670265892899603 0.6700520748837977 0.1074479073319629
T
T
0.6670265892899603 0.6700520748837977 0.8925523280792452
T
T
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T
T
0.2217752276788071 0.1125660712256395 0.9453436443626736
T
T
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T
T
0.2214734829077752 0.4417756023583216 0.9449650925921994
T
T
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T
T
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T
T
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T
T
0.5552847615835054 0.1133541526347874 0.9451651654583665
T
T
0.5526292490819503 0.4425480211618893 0.0544947581606447
T
T
0.5526292490819503 0.4425480211618893 0.9455052909571566
T
T
0.5530954100433904 0.7761497261346822 0.0543461595791717
T
T
0.5530954100433904 0.7761497261346822 0.9456538181758032
T
T
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T
T
0.8869845636402458 0.1101831656349083 0.9458523952427450
T
T
0.8859395469349645 0.4426143887508859 0.0542999998879678
T
T
0.8859395469349645 0.4426143887508859 0.9457000269734747
T
T
0.8873709305081372 0.7762556272993606 0.0541149983571445
T
T
0.8873709305081372 0.7762556272993606 0.9458849797098722
T
T
0.5599155909942244 0.3234111813060531 0.1663061852022006
T
T
0.5599155909942244 0.3234111813060531 0.8336942470978260
T
T
0.6300790472016227 0.2721968711494336 0.1909054369214050
T
T
0.6300790472016227 0.2721968711494336 0.8090948620012530
T
T
0.3844792909508674 0.3111179634523278 0.1606112096210345
T
T
0.3844792909508674 0.3111179634523278 0.8393884927048589
T
T
0.7124938206725421 0.4731256972405681 0.1451066699569125
T
T
0.7124938206725421 0.4731256972405681 0.8548929639557865
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-CH-A-B
Ni C O H
2.49000000000000
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Ni
C
O
H
45
2
4
4
Selective dynamics
Direct
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F
F
0.7111100018000016 0.3555599927999964 0.0000000000000000
F
F
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F
F
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F
F
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F
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F
F
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F
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F
F
0.3777799964000010 0.6888900279999959 0.0000000000000000
F
F
0.5994188192963716 0.8023046438910919 0.1075231101406453
T
T
0.5994188192963716 0.8023046438910919 0.8924771463527427
T
T
0.6014889969035919 0.1282486900953652 0.1069414741346362
T
T
0.6014889969035919 0.1282486900953652 0.8930583128099835
T
T
0.5988000943314052 0.4719192827542560 0.1118234249022435
T
T
0.5988000943314052 0.4719192827542560 0.8881762904321309
T
T
0.9326535128571607 0.8011852709254730 0.1073993769104609
T
T
0.9326535128571607 0.8011852709254730 0.8926008647698230
T
T
0.9301852667877848 0.1320708172744814 0.1075214813211870
T
T
0.9301852667877848 0.1320708172744814 0.8924789988974345
T
T
0.9329243078909338 0.4655203661800657 0.1081158951229634
T
T
0.9329243078909338 0.4655203661800657 0.8918838795867126
T
T
0.2654225381438863 0.7983744971794131 0.1076468071657696
T
T
0.2654225381439066 0.7983744971794131 0.8923534344453283
T
T
0.2620690872116276 0.1292896464213564 0.1112292698328980
T
T
0.2620690872116276 0.1292896464213564 0.8887704303711630
T
T
0.2628842971276341 0.4697525265230981 0.1073519481751125
T
T
0.2628842971276341 0.4697525265230981 0.8926478698145399
T
T
0.8221381146324350 0.9110282976928938 0.0541319715488697
T
T
0.8221381146324350 0.9110282976928938 0.9458680571312801
T
T
0.8230564137317106 0.2461224264027855 0.0541176639566251
T
T
0.8230564137317270 0.2461224264027855 0.9458822948532656
T
T
0.8205043882099110 0.5763397761842967 0.0547039906227203
T
T
0.8205043882099110 0.5763397761842967 0.9452959654895722
T
T
0.1569800858905392 0.9145886660411070 0.0551019331742341
T
T
0.1569800858905450 0.9145886660411070 0.9448981096629103
T
T
0.1570896861579859 0.2434667116392062 0.0548149144894535
T
T
0.1570896861579859 0.2434667116392062 0.9451850805813875
T
T
0.1540881701333754 0.5773566303469312 0.0542230314318645
T
T
0.1540881701333754 0.5773566303469312 0.9457769851609794
T
T
0.4879244712921788 0.9104969429612872 0.0540637561088409
T
T
0.4879244712921788 0.9104969429612872 0.9459361994835405
T
T
0.4887049622492400 0.2455691413813992 0.0548250623927836
T
T
0.4887049622492400 0.2455691413813992 0.9451749050095316
T
T
0.4908261285852585 0.5755824896413491 0.0548632609257937
T
T
0.4908261285852542 0.5755824896413491 0.9451366914231638
T
T
0.4965460556970685 0.3945475474379502 0.1601267735639423
T
T
0.4965460556970685 0.3945475474379502 0.8398735104893580
T
T
0.3330804019931764 0.2201013303074174 0.1633176736337214
T
T
0.3330804019931764 0.2201013303074174 0.8366822034670579
T
T
0.5573432449014641 0.5336825796835352 0.1870031475772030
T
T
0.5573432449014641 0.5336825796835352 0.8129968275381212
T
T
0.4475031467471566 0.4809658237421923 0.2052419377915583
T
T
0.4475031467471787 0.4809658237421923 0.7947583367629117
T
T
0.6650313920591906 0.3993515315416208 0.1473254660858859
T
T
0.6650313920595218 0.3993515315416208 0.8526742426682661
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-des-7-CO2
Ni C O
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
45
2
4
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9985967527203287 0.9983936138868936 0.1073960731838000
T
T
0.9985967527203287 0.9983936138868936 0.8926037372712092
T
T
0.9980555462299510 0.3319411020729590 0.1074877606002124
T
T
0.9980555462299510 0.3319411020729590 0.8925122502518433
T
T
0.9996734283827052 0.6659205671811671 0.1076267199884694
T
T
0.9996734283827052 0.6659205671811671 0.8923732897341287
T
T
0.3326485614867094 0.9958230899262090 0.1072337075547979
T
T
0.3326485614867094 0.9958230899262090 0.8927660461685102
T
T
0.3328524818488948 0.3324568590872199 0.1103674914317459
T
T
0.3328524818488948 0.3324568590872199 0.8896325931760737
T
T
0.3330721923470328 0.6671858885855406 0.1076840477065579
T
T
0.3330721923470328 0.6671858885855406 0.8923159204815485
T
T
0.6664335567631291 0.9990372123252174 0.1077064964333936
T
T
0.6664335567631291 0.9990372123252174 0.8922937380050230
T
T
0.6666290868828257 0.3318958116839338 0.1085376703837133
T
T
0.6666290868828257 0.3318958116839338 0.8914622609151529
T
T
0.6698553922901301 0.6702704519788362 0.1072655457406409
T
T
0.6698553922901301 0.6702704519788362 0.8927347438057514
T
T
0.2234270751069772 0.1126807711748661 0.0546640219322967
T
T
0.2234270751069772 0.1126807711748661 0.9453359515914027
T
T
0.2233766875694516 0.4428988735678275 0.0549526874595490
T
T
0.2233766875694516 0.4428988735678275 0.9450473165813077
T
T
0.2221649438586863 0.7763892758637416 0.0541279510367131
T
T
0.2221649438586863 0.7763892758637416 0.9458720701777692
T
T
0.5557756019396149 0.1115011210535648 0.0543106295930628
T
T
0.5557756019396149 0.1115011210535648 0.9456893696527955
T
T
0.5547076915779934 0.4431441518625369 0.0547576783400651
T
T
0.5547076915779934 0.4431441518625369 0.9452423313854456
T
T
0.5542794816030439 0.7767698521302633 0.0542208906769675
T
T
0.5542794816030439 0.7767698521302633 0.9457790859206470
T
T
0.8887112241395918 0.1105290602085476 0.0541843887463111
T
T
0.8887112241395918 0.1105290602085476 0.9458156157158973
T
T
0.8888198998774978 0.4438722645031776 0.0541863554938837
T
T
0.8888198998774978 0.4438722645031776 0.9458136071101956
T
T
0.8892115786112377 0.7770965972780935 0.0540702427477856
T
T
0.8892115786112377 0.7770965972780935 0.9459297327385896
T
T
0.5457741447096084 0.3167804594668981 0.1707939959156527
T
T
0.5457741447096013 0.3167804594668981 0.8292063675325130
T
T
0.6815493877621355 0.3044667023670991 0.1848891253587825
T
T
0.6815493877621355 0.3044667023670991 0.8151107112408809
T
T
0.3907948473782776 0.3288175368105700 0.1680031815659078
T
T
0.3907948473782776 0.3288175368105700 0.8319964381318316
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-OH-1-3
Ni C O H
2.49000000000000
3.0000000000000000
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0.0000000000000000
0.0000000000000000
0.0000000000000000
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Ni
C
O
H
45
2
4
4
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
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F
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F
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F
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F
F
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F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9977723302719428 0.9970572652640172 0.1074440711827521
T
T
0.9977723302719428 0.9970572652640172 0.8925564227953596
T
T
0.9960512425989071 0.3315088675341455 0.1075065668575996
T
T
0.9960512425989071 0.3315088675341455 0.8924935090593866
T
T
0.9990196489538848 0.6649777123561409 0.1076781186745404
T
T
0.9990196489538848 0.6649777123561409 0.8923219667906890
T
T
0.3325069673464806 0.9962397689389140 0.1075041966010872
T
T
0.3325069673464806 0.9962397689389140 0.8924961323195831
T
T
0.3314612219632969 0.3303932383359227 0.1124440687706361
T
T
0.3314612219632969 0.3303932383359227 0.8875557580507035
T
T
0.3342468227435227 0.6674445733784222 0.1082394058914432
T
T
0.3342468227435227 0.6674445733784222 0.8917601309915791
T
T
0.6661491163707344 0.9981918353772222 0.1081752030360521
T
T
0.6661491163707344 0.9981918353772222 0.8918245495128175
T
T
0.6680148445871379 0.3313998257785210 0.1075739480858533
T
T
0.6680148445871379 0.3313998257785210 0.8924262671928732
T
T
0.6667231965014512 0.6677897534893390 0.1081447304175749
T
T
0.6667231965014512 0.6677897534893390 0.8918552365373359
T
T
0.2235531963105889 0.1133785204593255 0.0549826257089679
T
T
0.2235531963105889 0.1133785204593255 0.9450173695997348
T
T
0.2232202875996881 0.4423877106792247 0.0550115501402418
T
T
0.2232202875996881 0.4423877106792247 0.9449884306067858
T
T
0.2220036632842914 0.7765444375632585 0.0542409876889294
T
T
0.2220036632842914 0.7765444375632585 0.9457590093847237
T
T
0.5550179515481122 0.1102717335476127 0.0543844785207695
T
T
0.5550179515481122 0.1102717335476127 0.9456155637985793
T
T
0.5520408502075015 0.4423002226565397 0.0550141901328246
T
T
0.5520408502075015 0.4423002226565397 0.9449857621914831
T
T
0.5540506357683718 0.7762277621206964 0.0541893130269425
T
T
0.5540506357683718 0.7762277621206964 0.9458106827053079
T
T
0.8885195617145216 0.1100821427723485 0.0543060835187475
T
T
0.8885195617145216 0.1100821427723485 0.9456939624721233
T
T
0.8884765565060967 0.4438376459149376 0.0542573314352194
T
T
0.8884765565060967 0.4438376459149376 0.9457426685593983
T
T
0.8884278475554657 0.7765675569752823 0.0542469222020462
T
T
0.8884278475554657 0.7765675569752823 0.9457530856707893
T
T
0.3844864369706412 0.4482211142448864 0.1866584778812835
T
T
0.3844864369706412 0.4482211142448864 0.8133412871720526
T
T
0.4805876809977352 0.6405271641734175 0.1810616108425372
T
T
0.4805876809977352 0.6405271641734175 0.8189384128762579
T
T
0.3133353200709030 0.3004988280266768 0.1638501784878950
T
T
0.3133353200709030 0.3004988280266768 0.8361502948344982
T
T
0.3559455181409039 0.3965968633315666 0.2149724353027410
T
T
0.3559455181409039 0.3965968633315666 0.7850273901404240
T
T
0.5098909357980116 0.6863621295423009 0.1397699125191854
T
T
0.5098909357980116 0.6863621295423009 0.8602298864923879
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-OH-D-E
Ni C O H
2.49000000000000
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0.0000000000000000
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Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
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F
F
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F
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F
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F
F
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F
F
0.9995915206768679 0.9999801493003879 0.1073150810589453
T
T
0.9995915206768679 0.9999801493003879 0.8926845256904111
T
T
0.9974326127937814 0.3354390485599932 0.1090627133313982
T
T
0.9974326127937814 0.3354390485599932 0.8909375439343058
T
T
0.0019035176119911 0.6651778772705079 0.1079863626267136
T
T
0.0019035176119911 0.6651778772705079 0.8920136582419904
T
T
0.3324285429219151 0.9951580390135534 0.1070765086357287
T
T
0.3324285429219151 0.9951580390135534 0.8929234081938228
T
T
0.3310710238513268 0.3321349683565571 0.1119413442755702
T
T
0.3310710238513268 0.3321349683565571 0.8880590341615373
T
T
0.3346014585646250 0.6679446201106354 0.1075668394500586
T
T
0.3346014585646250 0.6679446201106354 0.8924334320083869
T
T
0.6675756107030177 0.9989599110907750 0.1073409669936028
T
T
0.6675756107030177 0.9989599110907750 0.8926594049005356
T
T
0.6638604392714149 0.3325985745411468 0.1077404513493516
T
T
0.6638604392714149 0.3325985745411468 0.8922597925811696
T
T
0.6708144521867127 0.6720750296559724 0.1069234193806559
T
T
0.6708144521867127 0.6720750296559724 0.8930767495415359
T
T
0.2245529741018677 0.1142813471217484 0.0546971345806879
T
T
0.2245529741018677 0.1142813471217484 0.9453029095949629
T
T
0.2237855277313504 0.4417719039710533 0.0552769080616800
T
T
0.2237855277313504 0.4417719039710533 0.9447231368094549
T
T
0.2229302576827160 0.7767755946344996 0.0540189881231000
T
T
0.2229302576827160 0.7767755946344996 0.9459809733799928
T
T
0.5565046368358256 0.1115026345528637 0.0538652512187543
T
T
0.5565046368358256 0.1115026345528637 0.9461347074948754
T
T
0.5544556132077046 0.4440044968891311 0.0540733716141607
T
T
0.5544556132077046 0.4440044968891311 0.9459266717206042
T
T
0.5548610312990028 0.7771978123376670 0.0540330267108313
T
T
0.5548610312990028 0.7771978123376670 0.9459669518849568
T
T
0.8901061768983203 0.1121876433712274 0.0542863966246903
T
T
0.8901061768983203 0.1121876433712274 0.9457136131723853
T
T
0.8901250460786722 0.4440166367643179 0.0540262924944427
T
T
0.8901250460786722 0.4440166367643179 0.9459737020691372
T
T
0.8905116044470482 0.7776314473004132 0.0541806964285709
T
T
0.8905116044470482 0.7776314473004132 0.9458193512620060
T
T
0.6020904535990307 0.3669165598388429 0.1549297558135548
T
T
0.6020904535990307 0.3669165598388429 0.8450700554184480
T
T
0.4294383251234931 0.3444386766955600 0.1637685743006291
T
T
0.4294383251234931 0.3444386766955600 0.8362311130389177
T
T
0.7606155847153483 0.4077011313382956 0.1739241830452109
T
T
0.7606155847153483 0.4077011313382956 0.8260754319760351
T
T
0.8860581885851248 0.4244249677515026 0.1439767762320478
T
T
0.8860581885851248 0.4244249677515026 0.8560231096926975
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-ROH-C-D
Ni C O H
2.49000000000000
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15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
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F
F
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F
F
0.6666666666666643 0.0000000000000000 0.0000000000000000
F
F
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F
F
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F
F
0.0000000000000000 0.3333333333333357 0.0000000000000000
F
F
0.3333333333333357 0.6666666666666643 0.0000000000000000
F
F
0.6666666666666643 0.6666666666666643 0.0000000000000000
F
F
0.0000000000000000 0.6666666666666643 0.0000000000000000
F
F
0.1125885974521493 0.2247476520902281 0.0548190481757483
T
T
0.1125885974521493 0.2247476520902281 0.9451809382482536
T
T
0.4462177786156590 0.2243327755980825 0.0544582047824246
T
T
0.4462177786156590 0.2243327755980825 0.9455418214213422
T
T
0.7774311734580469 0.2229102412455019 0.0542226102751507
T
T
0.7774311734580469 0.2229102412455019 0.9457773842554874
T
T
0.4435322134838625 0.5537038598767013 0.0546365609195542
T
T
0.4435322134838625 0.5537038598767013 0.9453634656199420
T
T
0.7756508410919022 0.5538956056752232 0.0546545588232510
T
T
0.7756508410919022 0.5538956056752232 0.9453454776007418
T
T
0.1120217415405613 0.5536534519267976 0.0551479789401180
T
T
0.1120217415405613 0.5536534519267976 0.9448519718677593
T
T
0.4439924343868636 0.8881885991778742 0.0542666316503546
T
T
0.4439924343868636 0.8881885991778742 0.9457333236913533
T
T
0.7779297708025119 0.8882379587605996 0.0541513300485609
T
T
0.7779297708025119 0.8882379587605996 0.9458486960016282
T
T
0.1106495612578823 0.8886414031606354 0.0541610924794103
T
T
0.1106495612578823 0.8886414031606354 0.9458388659770529
T
T
0.2182694678343001 0.4447846405476066 0.1110472963504873
T
T
0.2182694678343001 0.4447846405476066 0.8889529411032406
T
T
0.5557626885346872 0.4436843528936514 0.1108356610453424
T
T
0.5557626885346872 0.4436843528936514 0.8891642738756841
T
T
0.8870380409394736 0.4438342136321347 0.1077508932541633
T
T
0.8870380409394736 0.4438342136321347 0.8922495460412625
T
T
0.5576775924960532 0.7812032486916527 0.1073410591161195
T
T
0.5576775924960532 0.7812032486916527 0.8926588978515715
T
T
0.8896429596040973 0.7785179989389035 0.1077522036663991
T
T
0.8896429596040973 0.7785179989389035 0.8922481944909514
T
T
0.2217337802479460 0.7789640491411102 0.1076540622030682
T
T
0.2217337802479460 0.7789640491411102 0.8923459577630597
T
T
0.5551982990637915 0.1094746542161992 0.1077121348590932
T
T
0.5551982990637915 0.1094746542161992 0.8922877953776194
T
T
0.8858783302555161 0.1092930975707559 0.1075118796798338
T
T
0.8858783302555161 0.1092930975707559 0.8924877201243063
T
T
0.2211459077628825 0.1063149458542657 0.1073927945772731
T
T
0.2211459077628825 0.1063149458542657 0.8926067741824080
T
T
0.4681898590835525 0.4413377117028173 0.1568868458896636
T
T
0.4681898590835525 0.4413377117028173 0.8431136281104764
T
T
0.3021003699966441 0.4420288961149355 0.1625270878831667
T
T
0.3021003699966441 0.4420288961149355 0.8374733355432913
T
T
0.5848214497059699 0.4512022697956520 0.1858022400161385
T
T
0.5848214497059699 0.4512022697956520 0.8141976423052766
T
T
0.5428638526166298 0.3131138500164284 0.1950506477906471
T
T
0.5428638526166226 0.3131138500164284 0.8049488918133155
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-TSrot-3-4
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
0.4444400072000008 0.8888900279999987 0.0000000000000000
F
F
0.7777799963999996 0.2222200036000004 0.0000000000000000
F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9958527336990882 0.9997500019013623 0.1071969789127992
T
T
0.9958534223969780 0.9997481542369140 0.8928033825941648
T
T
0.9988155839092082 0.3354645405809401 0.1078698909620064
T
T
0.9988151960647694 0.3354625260990884 0.8921309242678721
T
T
0.9991756587071721 0.6695402937184268 0.1079304818972811
T
T
0.9991748546911750 0.6695419737745071 0.8920699116290132
T
T
0.3293352287885142 0.9951986290684223 0.1095222408369943
T
T
0.3293342429168312 0.9952008016047115 0.8904773566314861
T
T
0.3280590200380314 0.3392103159459547 0.1092689860612714
T
T
0.3280607788117390 0.3392086870997890 0.8907306123740046
T
T
0.3324669448388276 0.6691016207130933 0.1079136318114815
T
T
0.3324669535400724 0.6691019969873623 0.8920874226534380
T
T
0.6683176323436485 0.0000220143860491 0.1073009123426151
T
T
0.6683193212792186 0.0000193979604503 0.8927016775885247
T
T
0.6731624449688830 0.3385040010973045 0.1097273286917416
T
T
0.6731601768371135 0.3385050821748607 0.8902726131703688
T
T
0.6691158248337176 0.6733050518208319 0.1071932152255149
T
T
0.6691170880564171 0.6733042432487435 0.8928067242001024
T
T
0.2228690770195641 0.1132934197555361 0.0544862242727467
T
T
0.2228687892410224 0.1132916877862684 0.9455134504907607
T
T
0.2229753588871748 0.4454392112222840 0.0550678363088816
T
T
0.2229765051562224 0.4454394072836516 0.9449320657316723
T
T
0.2229889608823575 0.7813975793441804 0.0551221897557487
T
T
0.2229876248292849 0.7813988576185609 0.9448777062165780
T
T
0.5542290319666505 0.1127471284413174 0.0546436583509044
T
T
0.5542333321732547 0.1127478184545442 0.9453566108790287
T
T
0.5540313730533079 0.4442439235424416 0.0545080749923472
T
T
0.5540325284960287 0.4442446495359756 0.9454916435235579
T
T
0.5534746583483900 0.7778314659164204 0.0541956693903579
T
T
0.5534751838694626 0.7778303273390132 0.9458044256923686
T
T
0.8886461059023691 0.1132166113735422 0.0541664841629145
T
T
0.8886469470785557 0.1132151967875493 0.9458336208020299
T
T
0.8852222951531831 0.4442355909146934 0.0551568930096110
T
T
0.8852215795633287 0.4442378660378438 0.9448429639168544
T
T
0.8886837290450511 0.7785776712329114 0.0540758717741961
T
T
0.8886843972918688 0.7785771924591277 0.9459240786032174
T
T
0.4071578272039406 0.2433313042736179 0.1829638389171995
T
T
0.4071652915747069 0.2433269565157139 0.8170387484004111
T
T
0.3048262001517799 0.3140790555750583 0.1950513498040023
T
T
0.3048034465206749 0.3140941987074730 0.8049723989105012
T
T
0.4368396295570617 0.2319953151274617 0.1472427122990989
T
T
0.4368627548245572 0.2319808698303219 0.8527577139773401
T
T
0.4871249637300487 0.1809090222348410 0.1992734636016480
T
T
0.4871154962939496 0.1809167795494337 0.8007160929708681
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
POSCAR_TS-TSrot-4-5
Ni C O H
2.49000000000000
3.0000000000000000
0.0000000000000000
0.0000000000000000
-1.5000000000000000
2.5980762113533160
0.0000000000000000
0.0000000000000000
0.0000000000000000
15.0000000000000000
Ni
C
O
H
45
2
4
2
Selective dynamics
Direct
0.1111100018000002 0.2222200036000004 0.0000000000000000
F
F
0.1111100018000002 0.5555599927999992 0.0000000000000000
F
F
0.1111100018000002 0.8888900279999987 0.0000000000000000
F
F
0.4444400072000008 0.2222200036000004 0.0000000000000000
F
F
0.4444400072000008 0.5555599927999992 0.0000000000000000
F
F
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F
F
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F
F
0.7777799963999996 0.5555599927999992 0.0000000000000000
F
F
0.7777799963999996 0.8888900279999987 0.0000000000000000
F
F
0.9966525541806367 0.9978581085501828 0.1074362506769193
T
T
0.9966525541806367 0.9978581085501828 0.8925634761075470
T
T
0.9988632606660794 0.3336473913272982 0.1074698342776138
T
T
0.9988632606660794 0.3336473913272982 0.8925305489686245
T
T
0.0007261495803925 0.6673472891054585 0.1076502989013755
T
T
0.0007261495803925 0.6673472891054585 0.8923501196717757
T
T
0.3315439096551290 0.9971586318857550 0.1080707554773187
T
T
0.3315439096551290 0.9971586318857550 0.8919290595827388
T
T
0.3329484795872961 0.3341587532412661 0.1102214540906662
T
T
0.3329484795872961 0.3341587532412661 0.8897785801504309
T
T
0.3339882721207467 0.6682540365971196 0.1077314625083687
T
T
0.3339882721207467 0.6682540365971196 0.8922682432098269
T
T
0.6670454453184232 0.9996400825297997 0.1075060227074900
T
T
0.6670454453184232 0.9996400825297997 0.8924938883281328
T
T
0.6725727056758555 0.3361898745562056 0.1090372298010107
T
T
0.6725727056758555 0.3361898745562056 0.8909628813261821
T
T
0.6692692900372386 0.6704203408217240 0.1072701009294719
T
T
0.6692692900372386 0.6704203408217240 0.8927301553474548
T
T
0.2230910714779722 0.1125587290626675 0.0544970076242331
T
T
0.2230910714779722 0.1125587290626675 0.9455029553146181
T
T
0.2236720338422242 0.4431613863690778 0.0550026556899145
T
T
0.2236720338422242 0.4431613863690778 0.9449973837550982
T
T
0.2229385859990460 0.7779518438498804 0.0544938093283890
T
T
0.2229385859990460 0.7779518438498804 0.9455061791445045
T
T
0.5552519880297494 0.1119987508922295 0.0545518765007022
T
T
0.5552519880297494 0.1119987508922295 0.9454481245291727
T
T
0.5537524179485638 0.4430136214075663 0.0546771874065403
T
T
0.5537524179485638 0.4430136214075663 0.9453227981696837
T
T
0.5542259611402156 0.7769345371316464 0.0541861930453827
T
T
0.5542259611402156 0.7769345371316464 0.9458138461915047
T
T
0.8892137797859510 0.1111079925487036 0.0541362272905810
T
T
0.8892137797859510 0.1111079925487036 0.9458637269895042
T
T
0.8875966250579471 0.4436664137141628 0.0544250188142673
T
T
0.8875966250579471 0.4436664137141628 0.9455749941060004
T
T
0.8890725550460337 0.7774430014157538 0.0541330974559323
T
T
0.8890725550460337 0.7774430014157538 0.9458668995113079
T
T
0.4902726056510571 0.2824533682614891 0.1768775631806813
T
T
0.4902726056510571 0.2824533682614891 0.8231221194163758
T
T
0.5002851996553688 0.2544806535920211 0.2086310856553905
T
T
0.5002851996553688 0.2544806535920211 0.7913688180525685
T
T
0.3253716065166364 0.2425571955493398 0.1583112379750800
T
T
0.3253716065166364 0.2425571955493398 0.8416889214238070
T
T
0.6426173847607213 0.3531273961385539 0.1599156307755189
T
T
0.6426173847607213 0.3531273961385539 0.8400840691255204
T
T
F
F
F
F
F
F
F
F
F
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T
T